data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _publ_contact_author_name 'Elizabeth Harvey' _publ_contact_author_address ; Department of Earth Sciences Cambridge University Downing Street Cambridge Cambridgeshire CB23EQ UNITED KINGDOM ; _publ_contact_author_email EJH52@CAM.AC.UK _publ_section_title ; Characterisation of the (Y1-xLax)2Ti2O7 system by powder diffraction and nuclear magnetic resonance methods ; _publ_contact_letter ; ? ; _publ_requested_category ? # Acta C: one of CI/CM/CO/FI/FM/FO _publ_requested_coeditor_name ? loop_ _publ_author_name 'Elizabeth Harvey' 'Sharon Ashbrook' 'Gregory R.Lumpkin' 'Simon A.T.Redfern' # Title of submitted manuscript: Characterisation of the (Y1-xLax)2Ti2O7 # system by powder diffraction and nuclear magnetic resonance methods data_Y2TI2O7MK8_publ _database_code_depnum_ccdc_archive 'CCDC 602327' _pd_block_id 2006-06-02T17:32|Y2TI2O7MK8|E_Harvey|POLARIS_Bank_C _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:32 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:32 Initial CIF as created by GSAS2CIF ; _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 21 _refine_ls_goodness_of_fit_all 3.67 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural Y2Ti2O7 _chemical_formula_analytical ? _chemical_melting_point '> 1500' _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif' _cell_length_a 10.093972(26) _cell_length_b 10.093972 _cell_length_c 10.093972 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1028.457(8) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.9883(28) Uiso 0.00751(9) 16 Ti Ti1 0.0 0.0 0.0 0.997(5) Uiso 0.00548(19) 16 O O1 0.329133(24) 0.125 0.125 1.0 Uiso 0.00710(5) 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.00557(8) 8 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'O7 Ti1.99 Y1.98' _chemical_formula_weight 383.21 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #===END data_Y1.9LA0.1TI2O7MK4_publ _database_code_depnum_ccdc_archive 'CCDC 602328' # (Y1-xLax)2Ti2O7 x = 0.05 _pd_block_id 2006-06-02T17:38|Y1.9LA0.1TI2O7MK4|E_Harvey|POLARIS_Bank_C _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:38 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:38 Initial CIF as created by GSAS2CIF ; _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 18 _refine_ls_goodness_of_fit_all 3.54 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety ? _chemical_formula_structural Y1.9La0.1Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif' _cell_length_a 10.113550(26) _cell_length_b 10.11355 _cell_length_c 10.11355 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1034.453(8) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d 3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.95 Uiso 0.00823(7) 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.00550(12) 16 O O1 0.328681(25) 0.125 0.125 1.0 Uiso 0.00726(6) 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.00646(9) 8 La La1 0.5 0.5 0.5 0.05 Uiso 0.00823(7) 16 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La0.10 O7 Ti2 Y1.90' _chemical_formula_weight 390.61 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? # Information for phase 1 data_REVY1.6LA0.4TI2O7MK3_phase_1 _database_code_depnum_ccdc_archive 'CCDC 602329' _pd_block_id 2006-06-02T17:20|REVY1.6LA0.4TI2O7MK3_phase1|E_Harvey|| # Histograms for phase 1 loop_ _pd_block_diffractogram_id 2006-06-02T17:20|REVY1.6LA0.4TI2O7MK3_H_01|E_Harvey|POLARIS_Bank_C #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/Revised_refinements/REVY1.6LA0.4TI' _cell_length_a 10.13428(4) _cell_length_b 10.13428 _cell_length_c 10.13428 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1040.829(7) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.87485 Uiso 0.00803 16 La La1 0.5 0.5 0.5 0.10925 Uiso 0.00803 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.00402 16 O O1 0.32804 0.125 0.125 1.0 Uiso 0.00699 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.00781 8 loop_ _atom_type_symbol _atom_type_number_in_cell Y 13.998 La 1.748 Ti 16.0 O 56.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La0.22 O7 Ti2 Y1.75' _chemical_formula_weight 393.70 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? _exptl_crystal_recrystallization_method . _exptl_crystal_description Powder _exptl_crystal_colour 'White Powder' _diffrn_ambient_temperature 298 _diffrn_ambient_pressure 101.325 _diffrn_radiation_probe neutron _diffrn_radiation_type 'TOF neutrons' _diffrn_radiation_wavelength . _diffrn_source 'Spallation source' _diffrn_source_type 'ISIS W target' _diffrn_measurement_device_type 'TOF, ISIS, RAL' _diffrn_detector 'POLARIS, Bank C (fixed bank at 145 degrees)' _diffrn_detector_type 'TOF, fixed angle 3He gas tube detectors' # Information for phase 1 data_REVY0.4LA1.6TI2O7MK5_phase_1 _database_code_depnum_ccdc_archive 'CCDC 602330' _pd_block_id 2006-06-02T17:19|REVY0.4LA1.6TI2O7MK5_phase1|E_Harvey|| # Histograms for phase 1 loop_ _pd_block_diffractogram_id 2006-06-02T17:19|REVY0.4LA1.6TI2O7MK5_H_01|E_Harvey|POLARIS_Bank_C #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Lanthanum Yttrium Titanate' _chemical_name_common 'Lanthanum Yttrium Titanate' _chemical_formula_moiety . _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/Revised_refinements/REVY0.4LA1.6TI' _cell_length_a 7.76154(25) _cell_length_b 5.51328(18) _cell_length_c 13.0011(6) _cell_angle_alpha 90.0 _cell_angle_beta 98.597(13) _cell_angle_gamma 90.0 _cell_volume 550.088(22) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_int_tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity La La1 0.2772(21) 0.2523(26) 0.1116(6) 0.8029 Uiso 0.0205 2 La La2 0.7733(22) 0.2625(24) 0.1042(6) 0.8029 Uiso 0.0205 2 La La3 0.3541(16) 0.8154(27) 0.3894(5) 0.8029 Uiso 0.0205 2 La La4 0.8529(17) 0.8455(25) 0.4163(5) 0.8029 Uiso 0.0205 2 Y Y1 0.2772(21) 0.2523(26) 0.1116(6) 0.1741 Uiso 0.0205 2 Y Y2 0.7733(22) 0.2625(24) 0.1042(6) 0.1741 Uiso 0.0205 2 Y Y3 0.3541(16) 0.8154(27) 0.3894(5) 0.1741 Uiso 0.0205 2 Y Y4 0.8529(17) 0.8455(25) 0.4163(5) 0.1741 Uiso 0.0205 2 Ti Ti1 0.0312(34) 0.7658(35) 0.1238(9) 1.0 Uiso 0.0068 2 Ti Ti2 0.530(4) 0.7729(32) 0.1168(10) 1.0 Uiso 0.0068 2 Ti Ti3 0.0651(19) 0.307(4) 0.3212(10) 1.0 Uiso 0.0068 2 Ti Ti4 0.5818(29) 0.2925(32) 0.3296(9) 1.0 Uiso 0.0068 2 O O1 0.7775(28) 0.7933(30) 0.1077(7) 1.0 Uiso 0.02126 2 O O2 0.2738(31) 0.7033(29) 0.0939(7) 1.0 Uiso 0.02126 2 O O3 0.0373(18) 0.032(5) 0.0188(10) 1.0 Uiso 0.02126 2 O O4 0.4902(24) 0.02955 0.0182(9) 1.0 Uiso 0.02126 2 O O5 0.1029(20) 0.968(4) 0.2290(10) 1.0 Uiso 0.02126 2 O O6 0.5083(17) 0.9563(28) 0.2294(12) 1.0 Uiso 0.02126 2 O O7 0.0465(25) 0.457(4) 0.1878(9) 1.0 Uiso 0.02126 2 O O8 0.5648(17) 0.4485(29) 0.1886(10) 1.0 Uiso 0.02126 2 O O9 0.0934(21) 0.5645(34) 0.4077(9) 1.0 Uiso 0.02126 2 O O10 0.6236(17) 0.5689(31) 0.3958(9) 1.0 Uiso 0.02126 2 O O11 0.1206(19) 0.0869(32) 0.4307(10) 1.0 Uiso 0.02126 2 O O12 0.6153(24) 0.0820(27) 0.4388(9) 1.0 Uiso 0.02126 2 O O13 0.3220(23) 0.3196(34) 0.3104(7) 1.0 Uiso 0.02126 2 O O14 0.8252(29) 0.2177(27) 0.3044(8) 1.0 Uiso 0.02126 2 loop_ _atom_type_symbol _atom_type_number_in_cell La 6.423 Y 1.393 Ti 8.0 O 28.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.61 O7 Ti2 Y0.35' _chemical_formula_weight 461.81 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? _exptl_crystal_recrystallization_method . _exptl_crystal_description Powder _exptl_crystal_colour 'White Powder' _diffrn_ambient_temperature 298 _diffrn_ambient_pressure 101.325 _diffrn_radiation_probe neutron _diffrn_radiation_type 'TOF, ISIS, RAL' _diffrn_radiation_wavelength . _diffrn_source 'Spallation source' _diffrn_source_type 'ISIS W target' # Information for phase 2 data_REVY0.9LA1.1TI2O7MK3_phase_2 _database_code_depnum_ccdc_archive 'CCDC 602331' _pd_block_id 2006-06-02T17:20|REVY0.9LA1.1TI2O7MK3_phase2|E_Harvey|| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2006-06-02T17:20|REVY0.9LA1.1TI2O7MK3_H_01|E_Harvey|POLARIS_Bank_C #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/Revised_refinements/REVY0.4LA1.6TI' _cell_length_a 10.13077(5) _cell_length_b 10.13077 _cell_length_c 10.13077 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1039.747(15) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.87355 Uiso 0.01157 16 La La1 0.5 0.5 0.5 0.11035 Uiso 0.01157 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.00844 16 O O1 0.32784 0.125 0.125 1.0 Uiso 0.01024 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.01102 8 loop_ _atom_type_symbol _atom_type_number_in_cell La 1.766 Y 13.977 Ti 16.0 O 56.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La0.22 O7 Ti2 Y1.75' _chemical_formula_weight 393.78 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? _exptl_crystal_recrystallization_method . _exptl_crystal_description Powder _exptl_crystal_colour 'White Powder' _diffrn_ambient_temperature 298 _diffrn_ambient_pressure 101.325 _diffrn_radiation_probe neutron _diffrn_radiation_type 'TOF, ISIS, RAL' _diffrn_radiation_wavelength . _diffrn_source 'Spallation source' _diffrn_source_type 'ISIS W target' #===END data_REVY0.1.5LA1.85TI2O7_publ _database_code_depnum_ccdc_archive 'CCDC 602333' # (Y1-xLax)2Ti2O7 x = 0.925 _pd_block_id 2006-06-02T17:25|REVY0.1.5LA1.85TI2O7|E_Harvey|POLARIS_Bank_C _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:25 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:25 Initial CIF as created by GSAS2CIF ; _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 2.52 _refine_ls_shift/su_mean 0.66 _computing_structure_refinement GSAS _refine_ls_number_parameters 83 _refine_ls_goodness_of_fit_all 1.64 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Lanthanum Yttrium Titanate' _chemical_name_common 'Lanthanum Yttrium Titanate' _chemical_formula_moiety . _chemical_formula_structural Y0.15La1.85Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/Revised_refinements/REVY0.05LA1.95' _cell_length_a 7.78650(22) _cell_length_b 5.53083(15) _cell_length_c 13.0051(6) _cell_angle_alpha 90.0 _cell_angle_beta 98.617(12) _cell_angle_gamma 90.0 _cell_volume 553.754(19) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_int_tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity La La1 0.2771(20) 0.2577(34) 0.1117(6) 0.925 Uiso 0.02188 2 La La2 0.7749(22) 0.2647(29) 0.1013(6) 0.925 Uiso 0.02188 2 La La3 0.3516(17) 0.8185(31) 0.3901(5) 0.925 Uiso 0.02188 2 La La4 0.8537(18) 0.8483(33) 0.4170(5) 0.925 Uiso 0.02188 2 Y Y1 0.2771(20) 0.2577(34) 0.1117(6) 0.075 Uiso 0.02188 2 Y Y2 0.7749(22) 0.2647(29) 0.1013(6) 0.075 Uiso 0.02188 2 Y Y3 0.3516(17) 0.8185(31) 0.3901(5) 0.075 Uiso 0.02188 2 Y Y4 0.8537(18) 0.8483(33) 0.4170(5) 0.075 Uiso 0.02188 2 Ti Ti1 0.0338(33) 0.767(4) 0.1221(10) 1.0 Uiso 0.00971 2 Ti Ti2 0.5333(35) 0.775(4) 0.1180(11) 1.0 Uiso 0.00971 2 Ti Ti3 0.0611(18) 0.311(4) 0.3254(11) 1.0 Uiso 0.00971 2 Ti Ti4 0.5778(30) 0.296(4) 0.3278(10) 1.0 Uiso 0.00971 2 O O1 0.7759(28) 0.7950(35) 0.1066(8) 1.0 Uiso 0.02093 2 O O2 0.2743(33) 0.706(4) 0.0953(7) 1.0 Uiso 0.02093 2 O O3 0.0325(21) 0.041(4) 0.0169(11) 1.0 Uiso 0.02093 2 O O4 0.4852(24) 0.0299(31) 0.0169(10) 1.0 Uiso 0.02093 2 O O5 0.1007(20) 0.976(4) 0.2266(12) 1.0 Uiso 0.02093 2 O O6 0.5099(18) 0.965(4) 0.2307(12) 1.0 Uiso 0.02093 2 O O7 0.0468(23) 0.459(5) 0.1859(10) 1.0 Uiso 0.02093 2 O O8 0.5619(18) 0.45677 0.1866(11) 1.0 Uiso 0.02093 2 O O9 0.0957(21) 0.566(4) 0.4092(9) 1.0 Uiso 0.02093 2 O O10 0.6178(20) 0.5727(30) 0.3985(9) 1.0 Uiso 0.02093 2 O O11 0.1262(17) 0.087(4) 0.4334(11) 1.0 Uiso 0.02093 2 O O12 0.6157(23) 0.0895(32) 0.4373(9) 1.0 Uiso 0.02093 2 O O13 0.3230(22) 0.322(4) 0.3112(7) 1.0 Uiso 0.02093 2 O O14 0.8249(28) 0.2194(34) 0.3037(8) 1.0 Uiso 0.02093 2 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.85 O7 Ti2 Y0.15' _chemical_formula_weight 478.11 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? # Information for phase 2 data_REVY0.4LA1.6TI2O7MK5_phase_2 _database_code_depnum_ccdc_archive 'CCDC 602334' _pd_block_id 2006-06-02T17:19|REVY0.4LA1.6TI2O7MK5_phase2|E_Harvey|| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2006-06-02T17:19|REVY0.4LA1.6TI2O7MK5_H_01|E_Harvey|POLARIS_Bank_C #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/Revised_refinements/REVY0.4LA1.6TI' _cell_length_a 10.1347(8) _cell_length_b 10.1347 _cell_length_c 10.1347 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1040.96(23) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.86375 Uiso 0.03066 16 La La1 0.5 0.5 0.5 0.11365 Uiso 0.03066 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.01164 16 O O1 0.32371 0.125 0.125 1.0 Uiso 0.0107 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.01736 8 loop_ _atom_type_symbol _atom_type_number_in_cell La 1.818 Y 13.82 Ti 16.0 O 56.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La0.23 O7 Ti2 Y1.73' _chemical_formula_weight 392.95 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? _exptl_crystal_recrystallization_method . _exptl_crystal_description Powder _exptl_crystal_colour 'White Powder' _diffrn_ambient_temperature 298 _diffrn_ambient_pressure 101.325 _diffrn_radiation_probe neutron _diffrn_radiation_type 'TOF, ISIS, RAL' _diffrn_radiation_wavelength . _diffrn_source 'Spallation source' _diffrn_source_type 'ISIS W target' #===END data_REVY0.05LA1.95TI2O7M_publ _database_code_depnum_ccdc_archive 'CCDC 602335' # (Y1-xLax)2Ti2O7 x = 0.975 _pd_block_id 2006-06-02T17:18|REVY0.05LA1.95TI2O7M|E_Harvey|POLARIS_Bank_C _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:18 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:18 Initial CIF as created by GSAS2CIF ; _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 2.67 _refine_ls_shift/su_mean 0.67 _computing_structure_refinement GSAS _refine_ls_number_parameters 83 _refine_ls_goodness_of_fit_all 1.41 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Lanthanum Yttrium Titanate' _chemical_name_common 'Lanthanum Yttrium Titanate' _chemical_formula_moiety . _chemical_formula_structural Y0.05La1.95Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/Revised_refinements/REVY0.05LA1.95' _cell_length_a 7.80068(21) _cell_length_b 5.54031(14) _cell_length_c 13.0072(5) _cell_angle_alpha 90.0 _cell_angle_beta 98.633(12) _cell_angle_gamma 90.0 _cell_volume 555.778(17) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_int_tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity La La1 0.2790(23) 0.2562(28) 0.1129(5) 0.975 Uiso 0.02081 2 La La2 0.7744(24) 0.2604(27) 0.1000(6) 0.975 Uiso 0.02081 2 La La3 0.3521(17) 0.8145(30) 0.3905(4) 0.975 Uiso 0.02081 2 La La4 0.8532(19) 0.8465(27) 0.4164(5) 0.975 Uiso 0.02081 2 Y Y1 0.2790(23) 0.2562(28) 0.1129(5) 0.025 Uiso 0.02081 2 Y Y2 0.7744(24) 0.2604(27) 0.1000(6) 0.025 Uiso 0.02081 2 Y Y3 0.3521(17) 0.8145(30) 0.3905(4) 0.025 Uiso 0.02081 2 Y Y4 0.8532(19) 0.8465(27) 0.4164(5) 0.025 Uiso 0.02081 2 Ti Ti1 0.032(4) 0.766(4) 0.1204(11) 1.0 Uiso 0.00966 2 Ti Ti2 0.533(4) 0.771(4) 0.1190(11) 1.0 Uiso 0.00966 2 Ti Ti3 0.0613(19) 0.308(4) 0.3260(11) 1.0 Uiso 0.00966 2 Ti Ti4 0.5799(34) 0.2930(34) 0.3282(10) 1.0 Uiso 0.00966 2 O O1 0.7719(31) 0.7930(31) 0.1051(8) 1.0 Uiso 0.02019 2 O O2 0.273(4) 0.7037(31) 0.0959(8) 1.0 Uiso 0.02019 2 O O3 0.0305(22) 0.037(5) 0.0167(11) 1.0 Uiso 0.02019 2 O O4 0.4824(26) 0.0253 0.0158(11) 1.0 Uiso 0.02019 2 O O5 0.1045(19) 0.972(4) 0.2257(11) 1.0 Uiso 0.02019 2 O O6 0.5175(20) 0.9665(30) 0.2329(11) 1.0 Uiso 0.02019 2 O O7 0.0406(31) 0.456(4) 0.1852(10) 1.0 Uiso 0.02019 2 O O8 0.5623(26) 0.4553(33) 0.1864(12) 1.0 Uiso 0.02019 2 O O9 0.0994(26) 0.5648(34) 0.4103(9) 1.0 Uiso 0.02019 2 O O10 0.6153(22) 0.5696(33) 0.3997(9) 1.0 Uiso 0.02019 2 O O11 0.1271(18) 0.0792(34) 0.4335(11) 1.0 Uiso 0.02019 2 O O12 0.6099(29) 0.0927(30) 0.4370(10) 1.0 Uiso 0.02019 2 O O13 0.3239(24) 0.320(4) 0.3106(7) 1.0 Uiso 0.02019 2 O O14 0.8243(31) 0.2164(30) 0.3046(8) 1.0 Uiso 0.02019 2 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.95 O7 Ti2 Y0.05' _chemical_formula_weight 483.11 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? #===END data_REVLA2TI2O7MK3_publ _database_code_depnum_ccdc_archive 'CCDC 602336' # (Y1-xLax)2Ti2O7 x = 1 _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.34 _refine_ls_shift/su_mean 0.06 _computing_structure_refinement GSAS _refine_ls_number_parameters 74 _refine_ls_goodness_of_fit_all 2.19 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Lanthanum Titanate' _chemical_name_common 'Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/Schmalle_La2Ti2O7(best)_72433.cif' _cell_length_a 7.80896(10) _cell_length_b 5.54608(7) _cell_length_c 13.01425(22) _cell_angle_alpha 90.0 _cell_angle_beta 98.658(4) _cell_angle_gamma 90.0 _cell_volume 557.213(8) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_int_tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity La La1 0.2762(9) 0.25677(35) 0.11344(16) 0.99977 Uiso 0.00632 2 La La2 0.7720(8) 0.2626(4) 0.10008(18) 0.98312 Uiso 0.00632 2 La La3 0.3509(6) 0.8105(4) 0.39054(15) 0.90746 Uiso 0.00632 2 La La4 0.8534(6) 0.8471(4) 0.41623(17) 0.99797 Uiso 0.00632 2 Ti Ti1 0.0293(19) 0.7678(12) 0.1192(4) 1.03599 Uiso 0.00513 2 Ti Ti2 0.5366(16) 0.7633(12) 0.1207(4) 1.02057 Uiso 0.00513 2 Ti Ti3 0.0797(24) 0.2992(12) 0.3247(4) 1.00919 Uiso 0.00513 2 Ti Ti4 0.5841(23) 0.2986(10) 0.3267(4) 1.08051 Uiso 0.00513 2 O O1 0.7735(11) 0.7944(5) 0.10587(27) 1.0 Uiso 0.00897 2 O O2 0.2732(12) 0.7000(6) 0.09428(25) 1.0 Uiso 0.00897 2 O O3 0.0296(8) 0.0272(9) 0.01720(34) 1.0 Uiso 0.00897 2 O O4 0.4772(9) 0.0251(9) 0.0163(4) 1.0 Uiso 0.00897 2 O O5 0.0974(8) 0.9716(9) 0.2255(4) 1.0 Uiso 0.00897 2 O O6 0.5143(7) 0.9635(8) 0.2312(4) 1.0 Uiso 0.00897 2 O O7 0.0314(10) 0.4597(9) 0.18545(33) 1.0 Uiso 0.00897 2 O O8 0.5584(10) 0.4528(9) 0.1851(4) 1.0 Uiso 0.00897 2 O O9 0.0939(9) 0.5599(7) 0.41088(29) 1.0 Uiso 0.00897 2 O O10 0.6175(7) 0.5669(8) 0.39951(32) 1.0 Uiso 0.00897 2 O O11 0.1195(10) 0.0797(8) 0.43168(32) 1.0 Uiso 0.00897 2 O O12 0.5988(10) 0.0827(7) 0.43797(32) 1.0 Uiso 0.00897 2 O O13 0.3300(9) 0.3220(8) 0.31025(22) 1.0 Uiso 0.00897 2 O O14 0.8259(11) 0.2191(6) 0.30457(26) 1.0 Uiso 0.00897 2 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.94 O7 Ti2.07' _chemical_formula_weight 481.35 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? #===END data_YLATI_0_025_2MK2_publ _database_code_depnum_ccdc_archive 'CCDC 602337' # (Y1-xLax)2Ti2O7 x = 0.025 _pd_block_id 2006-06-02T17:49|YLATI_0_025_2MK2|E_Harvey|POLARIS_Bank_C _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:49 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:49 Initial CIF as created by GSAS2CIF ; _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.10 _refine_ls_shift/su_mean 0.03 _computing_structure_refinement GSAS _refine_ls_number_parameters 17 _refine_ls_goodness_of_fit_all 0.80 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural Y1.95La0.05Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif' _cell_length_a 10.10199(11) _cell_length_b 10.10199 _cell_length_c 10.10199 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1030.911(34) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.975 Uiso 0.001 16 La La1 0.5 0.5 0.5 0.025 Uiso 0.001 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.001 16 O O1 0.3276(4) 0.125 0.125 1.0 Uiso 0.001 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.001 8 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La0.05 O7 Ti2 Y1.95' _chemical_formula_weight 388.11 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? #===END data_YLATI_0_05_2MK2_publ _database_code_depnum_ccdc_archive 'CCDC 602338' # (Y1-xLax)2Ti2O7 x = 0.05 _pd_block_id 2006-06-02T17:49|YLATI_0_05_2MK2|E_Harvey|POLARIS_Bank_C _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:49 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:49 Initial CIF as created by GSAS2CIF ; _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.00 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 17 _refine_ls_goodness_of_fit_all 0.79 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural Y1.9La0.1Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif' _cell_length_a 10.10484(12) _cell_length_b 10.10484 _cell_length_c 10.10484 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1031.78(4) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.95 Uiso 0.001 16 La La1 0.5 0.5 0.5 0.05 Uiso 0.001 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.001 16 O O1 0.3289(5) 0.125 0.125 1.0 Uiso 0.001 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.001 8 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La0.10 O7 Ti2 Y1.90' _chemical_formula_weight 390.61 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #===END data_YLATI_0_1_2MK1_publ _database_code_depnum_ccdc_archive 'CCDC 602339' # (Y1-xLax)2Ti2O7 x = 0.1 _pd_block_id 2006-06-02T17:50|YLATI_0_1_2MK1|E_Harvey|POLARIS_Bank_C _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:50 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:50 Initial CIF as created by GSAS2CIF ; _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 12 _refine_ls_goodness_of_fit_all 0.79 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural Y1.8La0.2Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif' _cell_length_a 10.10901(4) _cell_length_b 10.10901 _cell_length_c 10.10901 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1033.060(12) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.9 Uiso 0.001 16 La La1 0.5 0.5 0.5 0.1 Uiso 0.001 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.001 16 O O1 0.3232(5) 0.125 0.125 1.0 Uiso 0.001 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.001 8 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La0.20 O7 Ti2 Y1.80' _chemical_formula_weight 395.61 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #===END data_YLATI_0_125_2MK1_publ _database_code_depnum_ccdc_archive 'CCDC 602340' # (Y1-xLax)2Ti2O7 x = 0.125 _pd_block_id 2006-06-02T17:51|YLATI_0_125_2MK1|E_Harvey|POLARIS_Bank_C _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:51 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:51 Initial CIF as created by GSAS2CIF ; _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 12 _refine_ls_goodness_of_fit_all 0.85 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural Y1.75La0.25Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif' _cell_length_a 10.11306(6) _cell_length_b 10.11306 _cell_length_c 10.11306 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1034.302(17) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d 3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.875 Uiso 0.001 16 La La1 0.5 0.5 0.5 0.125 Uiso 0.001 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.001 16 O O1 0.3265(6) 0.125 0.125 1.0 Uiso 0.001 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.001 8 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La0.25 O7 Ti2 Y1.75' _chemical_formula_weight 398.11 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? #===END data_YLATI_0_15_2MK1_publ _database_code_depnum_ccdc_archive 'CCDC 602341' # (Y1-xLax)2Ti2O7 x = 0.15 _pd_block_id 2006-06-02T17:52|YLATI_0_15_2MK1|E_Harvey|POLARIS_Bank_C _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:52 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:52 Initial CIF as created by GSAS2CIF ; _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 12 _refine_ls_goodness_of_fit_all 0.84 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural Y1.7La0.3Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif' _cell_length_a 10.11981(6) _cell_length_b 10.11981 _cell_length_c 10.11981 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1036.374(17) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.85 Uiso 0.001 16 La La1 0.5 0.5 0.5 0.15 Uiso 0.001 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.001 16 O O1 0.3279(6) 0.125 0.125 1.0 Uiso 0.001 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.001 8 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La0.30 O7 Ti2 Y1.70' _chemical_formula_weight 400.61 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? #===END data_YLATI_0_175_2MK1_publ _database_code_depnum_ccdc_archive 'CCDC 602342' # (Y1-xLax)2Ti2O7 x = 0.175 _pd_block_id 2006-06-02T17:52|YLATI_0_175_2MK1|E_Harvey|POLARIS_Bank_C _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:52 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:52 Initial CIF as created by GSAS2CIF ; _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 12 _refine_ls_goodness_of_fit_all 0.82 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural Y1.65La0.35Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif' _cell_length_a 10.12344(6) _cell_length_b 10.12344 _cell_length_c 10.12344 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1037.491(17) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.825 Uiso 0.001 16 La La1 0.5 0.5 0.5 0.175 Uiso 0.001 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.001 16 O O1 0.3243(6) 0.125 0.125 1.0 Uiso 0.001 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.001 8 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La0.35 O7 Ti2 Y1.65' _chemical_formula_weight 403.11 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? # Information for phase 1 data_YLATI_0_825_2MK2_phase_1 _database_code_depnum_ccdc_archive 'CCDC 602343' #_pd_block_id #2006-06-02T17:57|YLATI_0_825_2MK2_phase1|E_Harvey|| # Histograms for phase 1 loop_ _pd_block_diffractogram_id 2006-06-02T17:57|YLATI_0_825_2MK2_H_01|E_Harvey|POLARIS_Bank_C #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Lanthanum Yttrium Titanate' _chemical_name_common 'Lanthanum Yttrium Titanate' _chemical_formula_moiety . _chemical_formula_structural Y0.35La1.65Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/Schmalle_La2Ti2O7(best)_72433.cif' _cell_length_a 7.77611(19) _cell_length_b 5.52192(14) _cell_length_c 13.0062(4) _cell_angle_alpha 90.0 _cell_angle_beta 98.573(9) _cell_angle_gamma 90.0 _cell_volume 552.236(17) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_int_tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity La La1 0.27902 0.26421 0.10732 0.825 Uiso 0.001 2 La La2 0.77735 0.26058 0.10775 0.825 Uiso 0.001 2 La La3 0.35253 0.81365 0.39481 0.825 Uiso 0.001 2 La La4 0.8537 0.84719 0.4123 0.825 Uiso 0.001 2 Ti Ti1 0.0302 0.75408 0.11763 1.0 Uiso 0.001 2 Ti Ti2 0.53105 0.76164 0.12084 1.0 Uiso 0.001 2 Ti Ti3 0.0809 0.29755 0.3214 1.0 Uiso 0.001 2 Ti Ti4 0.58328 0.29671 0.32785 1.0 Uiso 0.001 2 O O1 0.78054 0.76236 0.10672 1.0 Uiso 0.001 2 O O2 0.28889 0.75554 0.103 1.0 Uiso 0.001 2 O O3 0.02971 0.03685 0.026 1.0 Uiso 0.001 2 O O4 0.51106 0.05649 0.03181 1.0 Uiso 0.001 2 O O5 0.03082 0.96457 0.19251 1.0 Uiso 0.001 2 O O6 0.54892 0.90302 0.23188 1.0 Uiso 0.001 2 O O7 0.02521 0.45692 0.17978 1.0 Uiso 0.001 2 O O8 0.5609 0.47313 0.18766 1.0 Uiso 0.001 2 O O9 0.02525 0.50621 0.40399 1.0 Uiso 0.001 2 O O10 0.5869 0.52968 0.40142 1.0 Uiso 0.001 2 O O11 0.10948 0.05187 0.42932 1.0 Uiso 0.001 2 O O12 0.60225 0.0893 0.44287 1.0 Uiso 0.001 2 O O13 0.32284 0.36539 0.32022 1.0 Uiso 0.001 2 O O14 0.8486 0.21252 0.32236 1.0 Uiso 0.001 2 Y Y1 0.27902 0.26421 0.10732 0.175 Uiso 0.001 2 Y Y2 0.77735 0.26058 0.10775 0.175 Uiso 0.001 2 Y Y3 0.35253 0.81365 0.39481 0.175 Uiso 0.001 2 Y Y4 0.8537 0.84719 0.4123 0.175 Uiso 0.001 2 loop_ _atom_type_symbol _atom_type_number_in_cell La 6.6 Ti 8.0 O 28.0 Y 1.4 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.65 O7 Ti2 Y0.35' _chemical_formula_weight 468.11 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? _exptl_crystal_recrystallization_method . _exptl_crystal_description Powder _exptl_crystal_colour 'White Powder' _diffrn_ambient_temperature 298 _diffrn_ambient_pressure 101.325 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.54058 _diffrn_source 'Sealed X-ray tube' # Information for phase 2 data_YLATI_0_825_2MK2_phase_2 _database_code_depnum_ccdc_archive 'CCDC 602344' _pd_block_id 2006-06-02T17:57|YLATI_0_825_2MK2_phase2|E_Harvey|| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2006-06-02T17:57|YLATI_0_825_2MK2_H_01|E_Harvey|POLARIS_Bank_C #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural Y0.35La1.65Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif' _cell_length_a 10.1315(4) _cell_length_b 10.1315 _cell_length_c 10.1315 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1039.97(13) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.175 Uiso 0.001 16 La La1 0.5 0.5 0.5 0.825 Uiso 0.001 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.001 16 O O1 0.31354 0.125 0.125 1.0 Uiso 0.001 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.001 8 loop_ _atom_type_symbol _atom_type_number_in_cell La 13.2 Ti 16.0 O 56.0 Y 2.8 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.65 O7 Ti2 Y0.35' _chemical_formula_weight 468.11 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? _exptl_crystal_recrystallization_method . _exptl_crystal_description Powder _exptl_crystal_colour 'White Powder' _diffrn_ambient_temperature 298 _diffrn_ambient_pressure 101.325 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.54058 _diffrn_source 'Sealed X-ray tube' #===END data_YLATI_0_85_2MK1_publ _database_code_depnum_ccdc_archive 'CCDC 602345' # (Y1-xLax)2Ti2O7 x = 0.85 _pd_block_id 2006-06-02T17:57|YLATI_0_85_2MK1|E_Harvey|Overall _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:57 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:57 Initial CIF as created by GSAS2CIF ; _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions #data_YLATI_0_85_2MK1_overall _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 22 _refine_ls_goodness_of_fit_all 0.90 _refine_ls_number_restraints 0 _refine_ls_matrix_type full # pointers to the phase blocks #loop_ #_pd_phase_block_id #2006-06-02T17:57|YLATI_0_85_2MK1_phase1|E_Harvey|| #2006-06-02T17:57|YLATI_0_85_2MK1_phase2|E_Harvey|| # pointers to the diffraction patterns #loop_ #_pd_block_diffractogram_id #2006-06-02T17:57|YLATI_0_85_2MK1_H_01|E_Harvey|POLARIS_Bank_C # Information for phase 1 #data_YLATI_0_85_2MK1_phase_1 #_pd_block_id #2006-06-02T17:57|YLATI_0_85_2MK1_phase1|E_Harvey|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #2006-06-02T17:57|YLATI_0_85_2MK1_H_01|E_Harvey|POLARIS_Bank_C #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Lanthanum Yttrium Titanate' _chemical_name_common 'Lanthanum Yttrium Titanate' _chemical_formula_moiety . _chemical_formula_structural Y0.3La1.7Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/Schmalle_La2Ti2O7(best)_72433.cif' _cell_length_a 7.77648(25) _cell_length_b 5.52235(18) _cell_length_c 13.0065(5) _cell_angle_alpha 90.0 _cell_angle_beta 98.628(7) _cell_angle_gamma 90.0 _cell_volume 552.24(4) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_int_tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity La La1 0.28135 0.2643 0.10822 0.85 Uiso 0.001 2 La La2 0.77719 0.26107 0.10698 0.85 Uiso 0.001 2 La La3 0.3539 0.81074 0.3974 0.85 Uiso 0.001 2 La La4 0.85554 0.8459 0.41052 0.85 Uiso 0.001 2 Ti Ti1 0.03091 0.75018 0.11391 1.0 Uiso 0.001 2 Ti Ti2 0.53092 0.75673 0.11644 1.0 Uiso 0.001 2 Ti Ti3 0.08471 0.29051 0.33279 1.0 Uiso 0.001 2 Ti Ti4 0.57962 0.29882 0.3247 1.0 Uiso 0.001 2 O O1 0.77527 0.75984 0.1022 1.0 Uiso 0.001 2 O O2 0.25413 0.67613 0.10672 1.0 Uiso 0.001 2 O O3 0.03314 0.06118 0.02756 1.0 Uiso 0.001 2 O O4 0.50338 0.05543 0.03018 1.0 Uiso 0.001 2 O O5 0.04102 0.92222 0.15691 1.0 Uiso 0.001 2 O O6 0.53435 0.9899 0.19583 1.0 Uiso 0.001 2 O O7 0.03989 0.48228 0.17369 1.0 Uiso 0.001 2 O O8 0.52511 0.41423 0.12812 1.0 Uiso 0.001 2 O O9 -0.03252 0.58885 0.4003 1.0 Uiso 0.001 2 O O10 0.56691 0.53019 0.40236 1.0 Uiso 0.001 2 O O11 0.13941 0.00802 0.41528 1.0 Uiso 0.001 2 O O12 0.6232 0.07337 0.43386 1.0 Uiso 0.001 2 O O13 0.34504 0.33011 0.31908 1.0 Uiso 0.001 2 O O14 0.83006 0.27478 0.32497 1.0 Uiso 0.001 2 Y Y1 0.28135 0.2643 0.10822 0.15 Uiso 0.001 2 Y Y2 0.77719 0.26107 0.10698 0.15 Uiso 0.001 2 Y Y3 0.3539 0.81074 0.3974 0.15 Uiso 0.001 2 Y Y4 0.85554 0.8459 0.41052 0.15 Uiso 0.001 2 loop_ _atom_type_symbol _atom_type_number_in_cell La 6.8 Ti 8.0 O 28.0 Y 1.2 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.70 O7 Ti2 Y0.30' _chemical_formula_weight 470.61 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? _exptl_crystal_recrystallization_method . _exptl_crystal_description Powder _exptl_crystal_colour 'White Powder' _diffrn_ambient_temperature 298 _diffrn_ambient_pressure 101.325 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.54058 _diffrn_source 'Sealed X-ray tube' # Information for phase 2 data_YLATI_0_85_2MK1_phase_2 _database_code_depnum_ccdc_archive 'CCDC 602346' _pd_block_id 2006-06-02T17:57|YLATI_0_85_2MK1_phase2|E_Harvey|| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2006-06-02T17:57|YLATI_0_85_2MK1_H_01|E_Harvey|POLARIS_Bank_C #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural Y0.3La1.7Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif' _cell_length_a 10.1316(11) _cell_length_b 10.1316 _cell_length_c 10.1316 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1039.99(34) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.15 Uiso 0.001 16 La La1 0.5 0.5 0.5 0.85 Uiso 0.001 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.001 16 O O1 0.305(12) 0.125 0.125 1.0 Uiso 0.001 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.001 8 loop_ _atom_type_symbol _atom_type_number_in_cell La 13.6 Ti 16.0 O 56.0 Y 2.4 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.70 O7 Ti2 Y0.30' _chemical_formula_weight 470.61 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? _exptl_crystal_recrystallization_method . _exptl_crystal_description Powder _exptl_crystal_colour 'White Powder' _diffrn_ambient_temperature 298 _diffrn_ambient_pressure 101.325 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.54058 _diffrn_source 'Sealed X-ray tube' #===END data_YLATI_0_875_2MK1_publ _database_code_depnum_ccdc_archive 'CCDC 602347' # (Y1-xLax)2Ti2O7 x = 0.875 _pd_block_id 2006-06-02T17:58|YLATI_0_875_2MK1|E_Harvey|Overall _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:58 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:58 Initial CIF as created by GSAS2CIF ; _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions #data_YLATI_0_875_2MK1_overall _refine_ls_shift/su_max 5.26 _refine_ls_shift/su_mean 0.38 _computing_structure_refinement GSAS _refine_ls_number_parameters 28 _refine_ls_goodness_of_fit_all 0.90 _refine_ls_number_restraints 0 _refine_ls_matrix_type full # pointers to the phase blocks #loop_ #_pd_phase_block_id #2006-06-02T17:58|YLATI_0_875_2MK1_phase1|E_Harvey|| #2006-06-02T17:58|YLATI_0_875_2MK1_phase2|E_Harvey|| # pointers to the diffraction patterns #loop_ #_pd_block_diffractogram_id #2006-06-02T17:58|YLATI_0_875_2MK1_H_01|E_Harvey|POLARIS_Bank_C # Information for phase 1 #data_YLATI_0_875_2MK1_phase_1 #_pd_block_id #2006-06-02T17:58|YLATI_0_875_2MK1_phase1|E_Harvey|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #2006-06-02T17:58|YLATI_0_875_2MK1_H_01|E_Harvey|POLARIS_Bank_C #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Lanthanum Yttrium Titanate' _chemical_name_common 'Lanthanum Yttrium Titanate' _chemical_formula_moiety . _chemical_formula_structural Y0.25La1.75Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/Schmalle_La2Ti2O7(best)_72433.cif' _cell_length_a 7.7756(4) _cell_length_b 5.52257(27) _cell_length_c 13.0015(7) _cell_angle_alpha 90.0 _cell_angle_beta 98.586(9) _cell_angle_gamma 90.0 _cell_volume 552.05(7) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_int_tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity La La1 0.27707 0.25717 0.10617 0.875 Uiso 0.001 2 La La2 0.7741 0.25797 0.10582 0.875 Uiso 0.001 2 La La3 0.35224 0.81074 0.39788 0.875 Uiso 0.001 2 La La4 0.85873 0.84697 0.40743 0.875 Uiso 0.001 2 Ti Ti1 0.02651 0.75336 0.11582 1.0 Uiso 0.001 2 Ti Ti2 0.53232 0.74949 0.11811 1.0 Uiso 0.001 2 Ti Ti3 0.07237 0.28953 0.32608 1.0 Uiso 0.001 2 Ti Ti4 0.58251 0.28987 0.33341 1.0 Uiso 0.001 2 O O1 0.7547 0.82165 0.10848 1.0 Uiso 0.001 2 O O2 0.25397 0.70174 0.10448 1.0 Uiso 0.001 2 O O3 0.01231 0.05464 0.01873 1.0 Uiso 0.001 2 O O4 0.53843 0.04866 0.0299 1.0 Uiso 0.001 2 O O5 0.14367 1.0227 0.1011 1.0 Uiso 0.001 2 O O6 0.54244 0.99484 0.1906 1.0 Uiso 0.001 2 O O7 -0.00448 0.48476 0.16209 1.0 Uiso 0.001 2 O O8 0.51709 0.42719 0.14851 1.0 Uiso 0.001 2 O O9 0.13315 0.54701 0.38752 1.0 Uiso 0.001 2 O O10 0.7842 0.61876 0.40052 1.0 Uiso 0.001 2 O O11 0.11241 0.00882 0.4108 1.0 Uiso 0.001 2 O O12 0.57634 0.06036 0.42693 1.0 Uiso 0.001 2 O O13 0.3161 0.3219 0.33737 1.0 Uiso 0.001 2 O O14 0.8199 0.27537 0.33935 1.0 Uiso 0.001 2 Y Y1 0.27707 0.25717 0.10617 0.125 Uiso 0.001 2 Y Y2 0.7741 0.25797 0.10582 0.125 Uiso 0.001 2 Y Y3 0.35224 0.81074 0.39788 0.125 Uiso 0.001 2 Y Y4 0.85873 0.84697 0.40743 0.125 Uiso 0.001 2 loop_ _atom_type_symbol _atom_type_number_in_cell La 7.0 Ti 8.0 O 28.0 Y 1.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.75 O7 Ti2 Y0.25' _chemical_formula_weight 473.11 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? _exptl_crystal_recrystallization_method . _exptl_crystal_description Powder _exptl_crystal_colour 'White Powder' _diffrn_ambient_temperature 298 _diffrn_ambient_pressure 101.325 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.54058 _diffrn_source 'Sealed X-ray tube' # Information for phase 2 data_YLATI_0_875_2MK1_phase_2 _database_code_depnum_ccdc_archive 'CCDC 602348' _pd_block_id 2006-06-02T17:58|YLATI_0_875_2MK1_phase2|E_Harvey|| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2006-06-02T17:58|YLATI_0_875_2MK1_H_01|E_Harvey|POLARIS_Bank_C #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural Y0.25La1.75Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/chtoun_y2ti2o7_83593.cif' _cell_length_a 10.1145(24) _cell_length_b 10.1145 _cell_length_c 10.1145 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1034.8(8) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_int_tables_number 227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 +x+1/4,+y+1/4,-z 5 -z,+x+1/4,+y+1/4 6 +y+1/4,-z,+x+1/4 7 -z+1/4,+x+1/2,-y+3/4 8 -y+3/4,-z+1/4,+x+1/2 9 +y+1/2,-z+1/4,-x+3/4 10 -x+3/4,+y+1/2,-z+1/4 11 -z+1/4,-x+3/4,+y+1/2 12 +x+1/2,-y+3/4,-z+1/4 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y+1/4,+x+1/4,-z 17 -z,+y+1/4,+x+1/4 18 +x+1/4,-z,+y+1/4 19 -z+1/4,+y+1/2,-x+3/4 20 -x+3/4,-z+1/4,+y+1/2 21 +x+1/2,-z+1/4,-y+3/4 22 -y+3/4,+x+1/2,-z+1/4 23 -z+1/4,-y+3/4,+x+1/2 24 +y+1/2,-x+3/4,-z+1/4 -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x+3/4,-y+3/4,+z -5 +z,-x+3/4,-y+3/4 -6 -y+3/4,+z,-x+3/4 -7 +z+3/4,-x+1/2,+y+1/4 -8 +y+1/4,+z+3/4,-x+1/2 -9 -y+1/2,+z+3/4,+x+1/4 -10 +x+1/4,-y+1/2,+z+3/4 -11 +z+3/4,+x+1/4,-y+1/2 -12 -x+1/2,+y+1/4,+z+3/4 -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y+3/4,-x+3/4,+z -17 +z,-y+3/4,-x+3/4 -18 -x+3/4,+z,-y+3/4 -19 +z+3/4,-y+1/2,+x+1/4 -20 +x+1/4,+z+3/4,-y+1/2 -21 -x+1/2,+z+3/4,+y+1/4 -22 +y+1/4,-x+1/2,+z+3/4 -23 +z+3/4,+y+1/4,-x+1/2 -24 -y+1/2,+x+1/4,+z+3/4 101 +x,+y+1/2,+z+1/2 102 +z,+x+1/2,+y+1/2 103 +y,+z+1/2,+x+1/2 104 +x+1/4,+y+3/4,-z+1/2 105 -z,+x+3/4,+y+3/4 106 +y+1/4,-z+1/2,+x+3/4 107 -z+1/4,+x,-y+1/4 108 -y+3/4,-z+3/4,+x 109 +y+1/2,-z+3/4,-x+1/4 110 -x+3/4,+y,-z+3/4 111 -z+1/4,-x+1/4,+y 112 +x+1/2,-y+1/4,-z+3/4 113 +y,+x+1/2,+z+1/2 114 +z,+y+1/2,+x+1/2 115 +x,+z+1/2,+y+1/2 116 +y+1/4,+x+3/4,-z+1/2 117 -z,+y+3/4,+x+3/4 118 +x+1/4,-z+1/2,+y+3/4 119 -z+1/4,+y,-x+1/4 120 -x+3/4,-z+3/4,+y 121 +x+1/2,-z+3/4,-y+1/4 122 -y+3/4,+x,-z+3/4 123 -z+1/4,-y+1/4,+x 124 +y+1/2,-x+1/4,-z+3/4 -101 -x,-y+1/2,-z+1/2 -102 -z,-x+1/2,-y+1/2 -103 -y,-z+1/2,-x+1/2 -104 -x+3/4,-y+1/4,+z+1/2 -105 +z,-x+1/4,-y+1/4 -106 -y+3/4,+z+1/2,-x+1/4 -107 +z+3/4,-x,+y+3/4 -108 +y+1/4,+z+1/4,-x -109 -y+1/2,+z+1/4,+x+3/4 -110 +x+1/4,-y,+z+1/4 -111 +z+3/4,+x+3/4,-y -112 -x+1/2,+y+3/4,+z+1/4 -113 -y,-x+1/2,-z+1/2 -114 -z,-y+1/2,-x+1/2 -115 -x,-z+1/2,-y+1/2 -116 -y+3/4,-x+1/4,+z+1/2 -117 +z,-y+1/4,-x+1/4 -118 -x+3/4,+z+1/2,-y+1/4 -119 +z+3/4,-y,+x+3/4 -120 +x+1/4,+z+1/4,-y -121 -x+1/2,+z+1/4,+y+3/4 -122 +y+1/4,-x,+z+1/4 -123 +z+3/4,+y+3/4,-x -124 -y+1/2,+x+3/4,+z+1/4 201 +x+1/2,+y,+z+1/2 202 +z+1/2,+x,+y+1/2 203 +y+1/2,+z,+x+1/2 204 +x+3/4,+y+1/4,-z+1/2 205 -z+1/2,+x+1/4,+y+3/4 206 +y+3/4,-z,+x+3/4 207 -z+3/4,+x+1/2,-y+1/4 208 -y+1/4,-z+1/4,+x 209 +y,-z+1/4,-x+1/4 210 -x+1/4,+y+1/2,-z+3/4 211 -z+3/4,-x+3/4,+y 212 +x,-y+3/4,-z+3/4 213 +y+1/2,+x,+z+1/2 214 +z+1/2,+y,+x+1/2 215 +x+1/2,+z,+y+1/2 216 +y+3/4,+x+1/4,-z+1/2 217 -z+1/2,+y+1/4,+x+3/4 218 +x+3/4,-z,+y+3/4 219 -z+3/4,+y+1/2,-x+1/4 220 -x+1/4,-z+1/4,+y 221 +x,-z+1/4,-y+1/4 222 -y+1/4,+x+1/2,-z+3/4 223 -z+3/4,-y+3/4,+x 224 +y,-x+3/4,-z+3/4 -201 -x+1/2,-y,-z+1/2 -202 -z+1/2,-x,-y+1/2 -203 -y+1/2,-z,-x+1/2 -204 -x+1/4,-y+3/4,+z+1/2 -205 +z+1/2,-x+3/4,-y+1/4 -206 -y+1/4,+z,-x+1/4 -207 +z+1/4,-x+1/2,+y+3/4 -208 +y+3/4,+z+3/4,-x -209 -y,+z+3/4,+x+3/4 -210 +x+3/4,-y+1/2,+z+1/4 -211 +z+1/4,+x+1/4,-y -212 -x,+y+1/4,+z+1/4 -213 -y+1/2,-x,-z+1/2 -214 -z+1/2,-y,-x+1/2 -215 -x+1/2,-z,-y+1/2 -216 -y+1/4,-x+3/4,+z+1/2 -217 +z+1/2,-y+3/4,-x+1/4 -218 -x+1/4,+z,-y+1/4 -219 +z+1/4,-y+1/2,+x+3/4 -220 +x+3/4,+z+3/4,-y -221 -x,+z+3/4,+y+3/4 -222 +y+3/4,-x+1/2,+z+1/4 -223 +z+1/4,+y+1/4,-x -224 -y,+x+1/4,+z+1/4 301 +x+1/2,+y+1/2,+z 302 +z+1/2,+x+1/2,+y 303 +y+1/2,+z+1/2,+x 304 +x+3/4,+y+3/4,-z 305 -z+1/2,+x+3/4,+y+1/4 306 +y+3/4,-z+1/2,+x+1/4 307 -z+3/4,+x,-y+3/4 308 -y+1/4,-z+3/4,+x+1/2 309 +y,-z+3/4,-x+3/4 310 -x+1/4,+y,-z+1/4 311 -z+3/4,-x+1/4,+y+1/2 312 +x,-y+1/4,-z+1/4 313 +y+1/2,+x+1/2,+z 314 +z+1/2,+y+1/2,+x 315 +x+1/2,+z+1/2,+y 316 +y+3/4,+x+3/4,-z 317 -z+1/2,+y+3/4,+x+1/4 318 +x+3/4,-z+1/2,+y+1/4 319 -z+3/4,+y,-x+3/4 320 -x+1/4,-z+3/4,+y+1/2 321 +x,-z+3/4,-y+3/4 322 -y+1/4,+x,-z+1/4 323 -z+3/4,-y+1/4,+x+1/2 324 +y,-x+1/4,-z+1/4 -301 -x+1/2,-y+1/2,-z -302 -z+1/2,-x+1/2,-y -303 -y+1/2,-z+1/2,-x -304 -x+1/4,-y+1/4,+z -305 +z+1/2,-x+1/4,-y+3/4 -306 -y+1/4,+z+1/2,-x+3/4 -307 +z+1/4,-x,+y+1/4 -308 +y+3/4,+z+1/4,-x+1/2 -309 -y,+z+1/4,+x+1/4 -310 +x+3/4,-y,+z+3/4 -311 +z+1/4,+x+3/4,-y+1/2 -312 -x,+y+3/4,+z+3/4 -313 -y+1/2,-x+1/2,-z -314 -z+1/2,-y+1/2,-x -315 -x+1/2,-z+1/2,-y -316 -y+1/4,-x+1/4,+z -317 +z+1/2,-y+1/4,-x+3/4 -318 -x+1/4,+z+1/2,-y+3/4 -319 +z+1/4,-y,+x+1/4 -320 +x+3/4,+z+1/4,-y+1/2 -321 -x,+z+1/4,+y+1/4 -322 +y+3/4,-x,+z+3/4 -323 +z+1/4,+y+3/4,-x+1/2 -324 -y,+x+3/4,+z+3/4 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Y Y1 0.5 0.5 0.5 0.125 Uiso 0.001 16 La La1 0.5 0.5 0.5 0.875 Uiso 0.001 16 Ti Ti1 0.0 0.0 0.0 1.0 Uiso 0.001 16 O O1 0.353(20) 0.125 0.125 1.0 Uiso 0.001 48 O O2 0.375 0.375 0.375 1.0 Uiso 0.001 8 loop_ _atom_type_symbol _atom_type_number_in_cell La 14.0 Ti 16.0 O 56.0 Y 2.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.75 O7 Ti2 Y0.25' _chemical_formula_weight 473.11 _cell_formula_units_Z 8 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? _exptl_crystal_recrystallization_method . _exptl_crystal_description Powder _exptl_crystal_colour 'White Powder' _diffrn_ambient_temperature 298 _diffrn_ambient_pressure 101.325 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.54058 _diffrn_source 'Sealed X-ray tube' #===END data_YLATI_0_9_2MK1_publ _database_code_depnum_ccdc_archive 'CCDC 602349' # (Y1-xLax)2Ti2O7 x = 0.9 _pd_block_id 2006-06-02T17:58|YLATI_0_9_2MK1|E_Harvey|POLARIS_Bank_C _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:58 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:58 Initial CIF as created by GSAS2CIF ; _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 3.78 _refine_ls_shift/su_mean 0.34 _computing_structure_refinement GSAS _refine_ls_number_parameters 19 _refine_ls_goodness_of_fit_all 0.88 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Lanthanum Yttrium Titanate' _chemical_name_common 'Lanthanum Yttrium Titanate' _chemical_formula_moiety . _chemical_formula_structural Y0.2La1.8Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/Schmalle_La2Ti2O7(best)_72433.cif' _cell_length_a 7.7821(4) _cell_length_b 5.52664(25) _cell_length_c 13.0058(7) _cell_angle_alpha 90.0 _cell_angle_beta 98.620(10) _cell_angle_gamma 90.0 _cell_volume 553.05(7) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_int_tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity La La1 0.28066 0.25476 0.10803 0.9 Uiso 0.001 2 La La2 0.77741 0.26711 0.10704 0.9 Uiso 0.001 2 La La3 0.35056 0.81295 0.39842 0.9 Uiso 0.001 2 La La4 0.85245 0.84874 0.40955 0.9 Uiso 0.001 2 Ti Ti1 0.02793 0.75728 0.11667 1.0 Uiso 0.001 2 Ti Ti2 0.52339 0.76906 0.11965 1.0 Uiso 0.001 2 Ti Ti3 0.06165 0.30451 0.32187 1.0 Uiso 0.001 2 Ti Ti4 0.57099 0.30563 0.33301 1.0 Uiso 0.001 2 O O1 0.78074 0.77743 0.1085 1.0 Uiso 0.001 2 O O2 0.24549 0.68345 0.10963 1.0 Uiso 0.001 2 O O3 -0.00813 0.0711 0.03491 1.0 Uiso 0.001 2 O O4 0.49865 0.03941 0.02717 1.0 Uiso 0.001 2 O O5 0.10148 0.96039 0.19729 1.0 Uiso 0.001 2 O O6 0.56972 0.94505 0.19694 1.0 Uiso 0.001 2 O O7 0.05438 0.45368 0.16641 1.0 Uiso 0.001 2 O O8 0.55614 0.47211 0.16192 1.0 Uiso 0.001 2 O O9 0.14075 0.47634 0.41104 1.0 Uiso 0.001 2 O O10 0.67035 0.60298 0.38994 1.0 Uiso 0.001 2 O O11 0.14733 0.04908 0.4209 1.0 Uiso 0.001 2 O O12 0.59017 0.09424 0.42988 1.0 Uiso 0.001 2 O O13 0.33523 0.35058 0.33084 1.0 Uiso 0.001 2 O O14 0.84852 0.24955 0.32563 1.0 Uiso 0.001 2 Y Y1 0.28066 0.25476 0.10803 0.1 Uiso 0.001 2 Y Y2 0.77741 0.26711 0.10704 0.1 Uiso 0.001 2 Y Y3 0.35056 0.81295 0.39842 0.1 Uiso 0.001 2 Y Y4 0.85245 0.84874 0.40955 0.1 Uiso 0.001 2 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.80 O7 Ti2 Y0.20' _chemical_formula_weight 475.61 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ? #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #===END data_YLATI_0_925_2MK2_publ _database_code_depnum_ccdc_archive 'CCDC 602350' # (Y1-xLax)2Ti2O7 x = 0.925 _pd_block_id 2006-03-13T15:33|YLATI_0_925_2MK2|E_Harvey|d8XRD _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-03-13T15:33 _audit_author_name 'E Harvey' _audit_update_record ; 2006-03-13T15:33 Initial CIF as created by GSAS2CIF ; #============================================================================== # 6. SAMPLE PREPARATION DATA # (In the unusual case where multiple samples are used in a single # Rietveld study, this information should be moved into the phase # blocks) # The following three fields describe the preparation of the material. # The cooling rate is in K/min. The pressure at which the sample was # prepared is in kPa. The temperature of preparation is in K. _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 2.36 _refine_ls_shift/su_mean 0.38 _computing_structure_refinement GSAS _refine_ls_number_parameters 18 _refine_ls_goodness_of_fit_all 0.85 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Yttrium Lanthanum Titanate' _chemical_name_common 'Yttrium Lanthanum Titanate' _chemical_formula_moiety . _chemical_formula_structural Y0.15La1.85 _chemical_formula_analytical ? _chemical_melting_point >1300 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/GSASace/isis251104/Schmalle_La2Ti2O7(best)_72433.cif' _cell_length_a 7.7889(4) _cell_length_b 5.53193(26) _cell_length_c 13.0091(9) _cell_angle_alpha 90.0 _cell_angle_beta 98.649(19) _cell_angle_gamma 90.0 _cell_volume 554.16(7) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_int_tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity La La1 0.27492 0.25637 0.10773 0.925 Uiso 0.001 2 La La2 0.77367 0.25426 0.10718 0.925 Uiso 0.001 2 La La3 0.35108 0.80944 0.39839 0.925 Uiso 0.001 2 La La4 0.85489 0.84598 0.40941 0.925 Uiso 0.001 2 Ti Ti1 0.04029 0.75805 0.11633 1.0 Uiso 0.001 2 Ti Ti2 0.53238 0.75883 0.11685 1.0 Uiso 0.001 2 Ti Ti3 0.08664 0.28915 0.3238 1.0 Uiso 0.001 2 Ti Ti4 0.57652 0.30307 0.33034 1.0 Uiso 0.001 2 O O1 0.7724 0.75879 0.10769 1.0 Uiso 0.001 2 O O2 0.27455 0.67272 0.11124 1.0 Uiso 0.001 2 O O3 -0.00429 0.04872 0.02203 1.0 Uiso 0.001 2 O O4 0.49991 0.03252 0.02104 1.0 Uiso 0.001 2 O O5 0.08803 0.96582 0.21336 1.0 Uiso 0.001 2 O O6 0.55744 0.94519 0.18487 1.0 Uiso 0.001 2 O O7 0.00507 0.47387 0.1836 1.0 Uiso 0.001 2 O O8 0.55311 0.43343 0.1535 1.0 Uiso 0.001 2 O O9 0.00697 0.52677 0.39338 1.0 Uiso 0.001 2 O O10 0.58364 0.51091 0.39597 1.0 Uiso 0.001 2 O O11 0.13252 0.0329 0.42331 1.0 Uiso 0.001 2 O O12 0.58047 0.02852 0.40918 1.0 Uiso 0.001 2 O O13 0.33531 0.37746 0.33525 1.0 Uiso 0.001 2 O O14 0.82473 0.26689 0.32174 1.0 Uiso 0.001 2 Y Y1 0.27492 0.25637 0.10773 0.075 Uiso 0.001 2 Y Y2 0.77367 0.25426 0.10718 0.075 Uiso 0.001 2 Y Y3 0.35108 0.80944 0.39839 0.075 Uiso 0.001 2 Y Y4 0.85489 0.84598 0.40941 0.075 Uiso 0.001 2 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.85 O7 Ti2 Y0.15' _chemical_formula_weight 478.11 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag La1 La2 3.90308(19) . 1_455 N La1 La2 3.88588(19) . 1_555 N La1 La2 3.91873(19) . 2_645 N La1 La2 3.90224(19) . 2_655 N La1 Ti1 3.31856(12) . 1_545 N La1 Ti1 3.33407(12) . 1_555 N La1 Ti1 3.5173(7) . 2_545 N La1 Ti2 3.39696(12) . 1_545 N La1 Ti2 3.41908(12) . 1_555 N La1 Ti2 3.4797(4) . 2_645 N La1 Ti3 3.3651(4) . 1_555 N La1 Ti4 3.4534(7) . 1_555 N La1 O1 2.77105(23) . 2_645 N La1 O2 2.30371(11) . 1_555 N La1 O3 2.56175(32) . 1_555 N La1 O3 2.9729(4) . 2_555 N La1 O4 2.54369(27) . 1_555 N La1 O4 3.01664(33) . 2_655 N La1 O5 2.68179(26) . 1_545 N La1 O6 2.85456(27) . 1_545 N La1 O7 2.73190(26) . 1_555 N La1 O8 2.37085(20) . 1_555 N La1 O13 3.00193(25) . 1_555 N La1 Y2 3.90308(19) . 1_455 N La1 Y2 3.88588(19) . 1_555 N La1 Y2 3.91873(19) . 2_645 N La1 Y2 3.90224(19) . 2_655 N La2 La1 3.88588(19) . 1_555 N La2 La1 3.90308(19) . 1_655 N La2 La1 3.90224(19) . 2_645 N La2 La1 3.91873(19) . 2_655 N La2 Ti1 3.43324(12) . 1_645 N La2 Ti1 3.46688(12) . 1_655 N La2 Ti1 3.4383(4) . 2_645 N La2 Ti2 3.33624(12) . 1_545 N La2 Ti2 3.37791(12) . 1_555 N La2 Ti2 3.4767(7) . 2_645 N La2 Ti3 3.4431(7) . 1_655 N La2 Ti4 3.4929(5) . 1_555 N La2 O1 2.74091(13) . 1_545 N La2 O1 2.79108(13) . 1_555 N La2 O2 2.84550(23) . 2_645 N La2 O3 2.46710(27) . 1_655 N La2 O3 3.10060(33) . 2_655 N La2 O4 2.56680(32) . 1_555 N La2 O4 2.9366(4) . 2_655 N La2 O5 3.0712(4) . 1_645 N La2 O6 2.70058(22) . 1_545 N La2 O7 2.27463(27) . 1_655 N La2 O8 2.14669(17) . 1_555 N La2 O14 2.76049(23) . 1_555 N La2 Y1 3.88588(19) . 1_555 N La2 Y1 3.90308(19) . 1_655 N La2 Y1 3.90224(19) . 2_645 N La2 Y1 3.91873(19) . 2_655 N La3 La4 3.89414(19) . 1_455 N La3 La4 3.91041(20) . 1_555 N La3 La4 4.07492(35) . 2_646 N La3 Ti3 3.58706(22) . 1_555 N La3 Ti3 3.40958(22) . 1_565 N La3 Ti4 3.49014(19) . 1_555 N La3 Ti4 3.43390(19) . 1_565 N La3 Ti4 3.48913(30) . 2_656 N La3 O5 3.0426(5) . 1_555 N La3 O9 3.09519(12) . 1_555 N La3 O10 2.45491(8) . 1_555 N La3 O10 2.87200(23) . 2_656 N La3 O11 2.16726(11) . 1_565 N La3 O12 2.14604(9) . 1_565 N La3 O12 2.92651(21) . 2_656 N La3 O13 2.52390(11) . 1_555 N La3 Y4 3.89414(19) . 1_455 N La3 Y4 3.91041(20) . 1_555 N La3 Y4 4.07492(35) . 2_646 N La4 La3 3.91041(20) . 1_555 N La4 La3 3.89414(19) . 1_655 N La4 La3 4.07492(35) . 2_656 N La4 La4 4.0883(4) . 2_746 N La4 La4 4.0883(4) . 2_756 N La4 Ti3 3.33366(22) . 1_665 N La4 Ti3 3.44635(28) . 2_656 N La4 Ti4 3.38852(24) . 1_565 N La4 O9 2.15389(8) . 1_655 N La4 O9 2.81248(35) . 2_656 N La4 O10 2.79621(11) . 1_555 N La4 O11 2.37914(11) . 1_665 N La4 O11 2.77152(13) . 2_656 N La4 O12 2.36353(10) . 1_565 N La4 O14 2.58783(11) . 1_565 N La4 Y3 3.91041(20) . 1_555 N La4 Y3 3.89414(19) . 1_655 N La4 Y3 4.07492(35) . 2_656 N Ti1 La1 3.33407(12) . 1_555 N Ti1 La1 3.31856(12) . 1_565 N Ti1 La1 3.5173(7) . 2_555 N Ti1 La2 3.46688(12) . 1_455 N Ti1 La2 3.43324(12) . 1_465 N Ti1 La2 3.4383(4) . 2_655 N Ti1 O1 2.07260(11) . 1_455 N Ti1 O2 1.89548(9) . 1_555 N Ti1 O3 2.02064(10) . 1_565 N Ti1 O3 2.12318(13) . 2_555 N Ti1 O5 1.70626(11) . 1_555 N Ti1 O7 1.83976(8) . 1_555 N Ti1 Y1 3.33407(12) . 1_555 N Ti1 Y1 3.31856(12) . 1_565 N Ti1 Y1 3.5173(7) . 2_555 N Ti1 Y2 3.46688(12) . 1_455 N Ti1 Y2 3.43324(12) . 1_465 N Ti1 Y2 3.4383(4) . 2_655 N Ti2 La1 3.41908(12) . 1_555 N Ti2 La1 3.39696(12) . 1_565 N Ti2 La1 3.4797(4) . 2_655 N Ti2 La2 3.37791(12) . 1_555 N Ti2 La2 3.33624(12) . 1_565 N Ti2 La2 3.4767(7) . 2_655 N Ti2 O1 1.89113(10) . 1_555 N Ti2 O2 2.05455(10) . 1_555 N Ti2 O4 1.95321(9) . 1_565 N Ti2 O4 2.17096(13) . 2_655 N Ti2 O6 1.35348(7) . 1_555 N Ti2 O8 1.86294(8) . 1_555 N Ti2 Y1 3.41908(12) . 1_555 N Ti2 Y1 3.39696(12) . 1_565 N Ti2 Y1 3.4797(4) . 2_655 N Ti2 Y2 3.37791(12) . 1_555 N Ti2 Y2 3.33624(12) . 1_565 N Ti2 Y2 3.4767(7) . 2_655 N Ti3 La1 3.3651(4) . 1_555 N Ti3 La2 3.4431(7) . 1_455 N Ti3 La3 3.40958(22) . 1_545 N Ti3 La3 3.58706(22) . 1_555 N Ti3 La4 3.33366(22) . 1_445 N Ti3 La4 3.44635(28) . 2_646 N Ti3 O5 2.29524(9) . 1_545 N Ti3 O7 2.10371(21) . 1_555 N Ti3 O9 1.76102(12) . 1_555 N Ti3 O11 1.91674(11) . 1_555 N Ti3 O13 1.98135(10) . 1_555 N Ti3 O14 2.03980(10) . 1_455 N Ti3 Y1 3.3651(4) . 1_555 N Ti3 Y2 3.4431(7) . 1_455 N Ti3 Y3 3.40958(22) . 1_545 N Ti3 Y3 3.58706(22) . 1_555 N Ti3 Y4 3.33366(22) . 1_445 N Ti3 Y4 3.44635(28) . 2_646 N Ti4 La1 3.4534(7) . 1_555 N Ti4 La2 3.4929(5) . 1_555 N Ti4 La3 3.43390(19) . 1_545 N Ti4 La3 3.49014(19) . 1_555 N Ti4 La3 3.48913(30) . 2_646 N Ti4 La4 3.38852(24) . 1_545 N Ti4 O6 2.72737(12) . 1_545 N Ti4 O8 2.39162(16) . 1_555 N Ti4 O10 1.42816(6) . 1_555 N Ti4 O12 1.83034(7) . 1_555 N Ti4 O13 1.93367(9) . 1_555 N Ti4 O14 1.96351(10) . 1_555 N Ti4 Y1 3.4534(7) . 1_555 N Ti4 Y2 3.4929(5) . 1_555 N Ti4 Y3 3.43390(19) . 1_545 N Ti4 Y3 3.49014(19) . 1_555 N Ti4 Y3 3.48913(30) . 2_646 N Ti4 Y4 3.38852(24) . 1_545 N O1 La1 2.77105(23) . 2_655 N O1 La2 2.79108(13) . 1_555 N O1 La2 2.74091(13) . 1_565 N O1 Ti1 2.07260(11) . 1_655 N O1 Ti2 1.89113(10) . 1_555 N O1 Y1 2.77105(23) . 2_655 N O1 Y2 2.79108(13) . 1_555 N O1 Y2 2.74091(13) . 1_565 N O2 La1 2.30371(11) . 1_555 N O2 La2 2.84550(23) . 2_655 N O2 Ti1 1.89548(9) . 1_555 N O2 Ti2 2.05455(10) . 1_555 N O2 Y1 2.30371(11) . 1_555 N O2 Y2 2.84550(23) . 2_655 N O3 La1 2.56175(32) . 1_555 N O3 La1 2.9729(4) . 2_545 N O3 La2 2.46710(27) . 1_455 N O3 La2 3.10060(33) . 2_645 N O3 Ti1 2.02064(10) . 1_545 N O3 Ti1 2.12318(13) . 2_545 N O3 Y1 2.56175(32) . 1_555 N O3 Y1 2.9729(4) . 2_545 N O3 Y2 2.46710(27) . 1_455 N O4 La1 2.54369(27) . 1_555 N O4 La1 3.01664(33) . 2_645 N O4 La2 2.56680(32) . 1_555 N O4 La2 2.9366(4) . 2_645 N O4 Ti2 1.95321(9) . 1_545 N O4 Ti2 2.17096(13) . 2_645 N O4 O6 2.16541(20) . 1_545 N O4 Y1 2.54369(27) . 1_555 N O4 Y1 3.01664(33) . 2_645 N O4 Y2 2.56680(32) . 1_555 N O4 Y2 2.9366(4) . 2_645 N O5 La1 2.68179(26) . 1_565 N O5 La2 3.0712(4) . 1_465 N O5 La3 3.0426(5) . 1_555 N O5 Ti1 1.70626(11) . 1_555 N O5 Ti3 2.29524(9) . 1_565 N O5 Y1 2.68179(26) . 1_565 N O5 Y2 3.0712(4) . 1_465 N O5 Y3 3.0426(5) . 1_555 N O6 La1 2.85456(27) . 1_565 N O6 La2 2.70058(22) . 1_565 N O6 Ti2 1.35348(7) . 1_555 N O6 Ti4 2.72737(12) . 1_565 N O6 O4 2.16541(20) . 1_565 N O6 Y1 2.85456(27) . 1_565 N O6 Y2 2.70058(22) . 1_565 N O7 La1 2.73190(26) . 1_555 N O7 La2 2.27463(27) . 1_455 N O7 Ti1 1.83976(8) . 1_555 N O7 Ti3 2.10371(21) . 1_555 N O7 Y1 2.73190(26) . 1_555 N O7 Y2 2.27463(27) . 1_455 N O8 La1 2.37085(20) . 1_555 N O8 La2 2.14669(17) . 1_555 N O8 Ti2 1.86294(8) . 1_555 N O8 Ti4 2.39162(16) . 1_555 N O8 Y1 2.37085(20) . 1_555 N O8 Y2 2.14669(17) . 1_555 N O9 La3 3.09519(12) . 1_555 N O9 La4 2.15389(8) . 1_455 N O9 La4 2.81248(35) . 2_646 N O9 Ti3 1.76102(12) . 1_555 N O9 O14 2.13363(21) . 1_455 N O9 Y4 2.15389(8) . 1_455 N O9 Y4 2.81248(35) . 2_646 N O10 La3 2.45491(8) . 1_555 N O10 La3 2.87200(23) . 2_646 N O10 La4 2.79621(11) . 1_555 N O10 Ti4 1.42816(6) . 1_555 N O10 O13 2.10968(25) . 1_555 N O10 Y3 2.45491(8) . 1_555 N O10 Y3 2.87200(23) . 2_646 N O10 Y4 2.79621(11) . 1_555 N O11 La3 2.16726(11) . 1_545 N O11 La4 2.37914(11) . 1_445 N O11 La4 2.77152(13) . 2_646 N O11 Ti3 1.91674(11) . 1_555 N O11 Y3 2.16726(11) . 1_545 N O11 Y4 2.37914(11) . 1_445 N O11 Y4 2.77152(13) . 2_646 N O12 La3 2.14604(9) . 1_545 N O12 La3 2.92651(21) . 2_646 N O12 La4 2.36353(10) . 1_545 N O12 Ti4 1.83034(7) . 1_555 N O12 Y3 2.14604(9) . 1_545 N O12 Y3 2.92651(21) . 2_646 N O12 Y4 2.36353(10) . 1_545 N O13 La1 3.00193(25) . 1_555 N O13 La3 2.52390(11) . 1_555 N O13 Ti3 1.98135(10) . 1_555 N O13 Ti4 1.93367(9) . 1_555 N O13 O10 2.10968(25) . 1_555 N O13 Y1 3.00193(25) . 1_555 N O13 Y3 2.52390(11) . 1_555 N O14 La2 2.76049(23) . 1_555 N O14 La4 2.58783(11) . 1_545 N O14 Ti3 2.03980(10) . 1_655 N O14 Ti4 1.96351(10) . 1_555 N O14 O9 2.13363(21) . 1_655 N O14 Y2 2.76049(23) . 1_555 N O14 Y4 2.58783(11) . 1_545 N Y1 La2 3.90308(19) . 1_455 N Y1 La2 3.88588(19) . 1_555 N Y1 La2 3.91873(19) . 2_645 N Y1 La2 3.90224(19) . 2_655 N Y1 Ti1 3.31856(12) . 1_545 N Y1 Ti1 3.33407(12) . 1_555 N Y1 Ti1 3.5173(7) . 2_545 N Y1 Ti2 3.39696(12) . 1_545 N Y1 Ti2 3.41908(12) . 1_555 N Y1 Ti2 3.4797(4) . 2_645 N Y1 Ti3 3.3651(4) . 1_555 N Y1 Ti4 3.4534(7) . 1_555 N Y1 O1 2.77105(23) . 2_645 N Y1 O2 2.30371(11) . 1_555 N Y1 O3 2.56175(32) . 1_555 N Y1 O3 2.9729(4) . 2_555 N Y1 O4 2.54369(27) . 1_555 N Y1 O4 3.01664(33) . 2_655 N Y1 O5 2.68179(26) . 1_545 N Y1 O6 2.85456(27) . 1_545 N Y1 O7 2.73190(26) . 1_555 N Y1 O8 2.37085(20) . 1_555 N Y1 O13 3.00193(25) . 1_555 N Y1 Y2 3.90308(19) . 1_455 N Y1 Y2 3.88588(19) . 1_555 N Y1 Y2 3.91873(19) . 2_645 N Y1 Y2 3.90224(19) . 2_655 N Y2 La1 3.88588(19) . 1_555 N Y2 La1 3.90308(19) . 1_655 N Y2 La1 3.90224(19) . 2_645 N Y2 La1 3.91873(19) . 2_655 N Y2 Ti1 3.43324(12) . 1_645 N Y2 Ti1 3.46688(12) . 1_655 N Y2 Ti1 3.4383(4) . 2_645 N Y2 Ti2 3.33624(12) . 1_545 N Y2 Ti2 3.37791(12) . 1_555 N Y2 Ti2 3.4767(7) . 2_645 N Y2 Ti3 3.4431(7) . 1_655 N Y2 Ti4 3.4929(5) . 1_555 N Y2 O1 2.74091(13) . 1_545 N Y2 O1 2.79108(13) . 1_555 N Y2 O2 2.84550(23) . 2_645 N Y2 O3 2.46710(27) . 1_655 N Y2 O4 2.56680(32) . 1_555 N Y2 O4 2.9366(4) . 2_655 N Y2 O5 3.0712(4) . 1_645 N Y2 O6 2.70058(22) . 1_545 N Y2 O7 2.27463(27) . 1_655 N Y2 O8 2.14669(17) . 1_555 N Y2 O14 2.76049(23) . 1_555 N Y2 Y1 3.88588(19) . 1_555 N Y2 Y1 3.90308(19) . 1_655 N Y2 Y1 3.90224(19) . 2_645 N Y2 Y1 3.91873(19) . 2_655 N Y3 La4 3.89414(19) . 1_455 N Y3 La4 3.91041(20) . 1_555 N Y3 La4 4.07492(35) . 2_646 N Y3 Ti3 3.58706(22) . 1_555 N Y3 Ti3 3.40958(22) . 1_565 N Y3 Ti4 3.49014(19) . 1_555 N Y3 Ti4 3.43390(19) . 1_565 N Y3 Ti4 3.48913(30) . 2_656 N Y3 O5 3.0426(5) . 1_555 N Y3 O10 2.45491(8) . 1_555 N Y3 O10 2.87200(23) . 2_656 N Y3 O11 2.16726(11) . 1_565 N Y3 O12 2.14604(9) . 1_565 N Y3 O12 2.92651(21) . 2_656 N Y3 O13 2.52390(11) . 1_555 N Y3 Y4 3.89414(19) . 1_455 N Y3 Y4 3.91041(20) . 1_555 N Y4 La3 3.91041(20) . 1_555 N Y4 La3 3.89414(19) . 1_655 N Y4 La3 4.07492(35) . 2_656 N Y4 Ti3 3.33366(22) . 1_665 N Y4 Ti3 3.44635(28) . 2_656 N Y4 Ti4 3.38852(24) . 1_565 N Y4 O9 2.15389(8) . 1_655 N Y4 O9 2.81248(35) . 2_656 N Y4 O10 2.79621(11) . 1_555 N Y4 O11 2.37914(11) . 1_665 N Y4 O11 2.77152(13) . 2_656 N Y4 O12 2.36353(10) . 1_565 N Y4 O14 2.58783(11) . 1_565 N Y4 Y3 3.91041(20) . 1_555 N Y4 Y3 3.89414(19) . 1_655 N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Ti1 La1 Ti1 112.514(4) 1_545 . 1_555 N Ti1 La1 O2 145.8429(20) 1_545 . 1_555 N Ti1 La1 O3 37.4815(24) 1_545 . 1_555 N Ti1 La1 O4 91.729(6) 1_545 . 1_555 N Ti1 La1 O5 30.7712(23) 1_545 . 1_545 N Ti1 La1 O7 84.040(5) 1_545 . 1_555 N Ti1 La1 O8 145.2702(22) 1_545 . 1_555 N Ti1 La1 O2 33.3607(18) 1_555 . 1_555 N Ti1 La1 O3 87.370(5) 1_555 . 1_555 N Ti1 La1 O4 146.9021(11) 1_555 . 1_555 N Ti1 La1 O5 98.001(7) 1_555 . 1_545 N Ti1 La1 O7 33.4774(11) 1_555 . 1_555 N Ti1 La1 O8 97.6164(35) 1_555 . 1_555 N O2 La1 O3 116.9621(35) 1_555 . 1_555 N O2 La1 O4 119.8992(33) 1_555 . 1_555 N O2 La1 O5 125.921(4) 1_555 . 1_545 N O2 La1 O7 63.2043(27) 1_555 . 1_555 N O2 La1 O8 65.5306(21) 1_555 . 1_555 N O3 La1 O4 100.670(4) 1_555 . 1_555 N O3 La1 O5 57.560(7) 1_555 . 1_545 N O3 La1 O7 72.8917(35) 1_555 . 1_555 N O3 La1 O8 168.1056(24) 1_555 . 1_555 N O4 La1 O5 113.492(8) 1_555 . 1_545 N O4 La1 O7 173.3729(17) 1_555 . 1_555 N O4 La1 O8 69.384(5) 1_555 . 1_555 N O5 La1 O7 64.689(8) 1_545 . 1_555 N O5 La1 O8 131.676(8) 1_545 . 1_555 N O7 La1 O8 116.810(4) 1_555 . 1_555 N Ti2 La2 O1 34.5302(19) 1_545 . 1_545 N Ti2 La2 O3 94.315(6) 1_545 . 1_655 N Ti2 La2 O4 35.7262(24) 1_545 . 1_555 N Ti2 La2 O6 22.9623(11) 1_545 . 1_545 N Ti2 La2 O7 146.7300(24) 1_545 . 1_655 N Ti2 La2 O8 83.658(4) 1_545 . 1_555 N Ti2 La2 O14 88.795(11) 1_545 . 1_555 N O1 La2 O3 62.8227(34) 1_545 . 1_655 N O1 La2 O4 61.322(4) 1_545 . 1_555 N O1 La2 O6 50.456(4) 1_545 . 1_545 N O1 La2 O7 122.408(4) 1_545 . 1_655 N O1 La2 O8 117.2383(27) 1_545 . 1_555 N O1 La2 O14 91.31190(10) 1_545 . 1_555 N O3 La2 O4 100.148(4) 1_655 . 1_555 N O3 La2 O6 113.265(7) 1_655 . 1_545 N O3 La2 O7 83.080(4) 1_655 . 1_655 N O3 La2 O8 169.5543(27) 1_655 . 1_555 N O3 La2 O14 117.484(12) 1_655 . 1_555 N O4 La2 O6 48.465(4) 1_555 . 1_545 N O4 La2 O7 176.0970(5) 1_555 . 1_655 N O4 La2 O8 72.291(4) 1_555 . 1_555 N O4 La2 O14 115.939(14) 1_555 . 1_555 N O6 La2 O7 132.246(4) 1_545 . 1_655 N O6 La2 O8 67.467(7) 1_545 . 1_555 N O6 La2 O14 68.945(11) 1_545 . 1_555 N O7 La2 O8 104.223(4) 1_655 . 1_555 N O7 La2 O14 63.916(14) 1_655 . 1_555 N O8 La2 O14 72.793(15) 1_555 . 1_555 N O10 La3 O11 169.5178(7) 1_555 . 1_565 N O10 La3 O12 76.823(4) 1_555 . 1_565 N O10 La3 O13 50.117(6) 1_555 . 1_555 N O11 La3 O12 109.455(4) 1_565 . 1_565 N O11 La3 O13 126.005(5) 1_565 . 1_555 N O12 La3 O13 123.728(6) 1_565 . 1_555 N Ti3 La4 O9 103.726(7) 1_665 . 1_655 N Ti3 La4 O11 34.327(6) 1_665 . 1_665 N Ti3 La4 O12 102.732(6) 1_665 . 1_565 N Ti3 La4 O14 37.7127(35) 1_665 . 1_565 N O9 La4 O11 81.7698(34) 1_655 . 1_665 N O9 La4 O12 149.3789(16) 1_655 . 1_565 N O9 La4 O14 135.218(7) 1_655 . 1_565 N O11 La4 O12 128.7461(31) 1_665 . 1_565 N O11 La4 O14 70.347(9) 1_665 . 1_565 N O12 La4 O14 65.978(8) 1_565 . 1_565 N La1 Ti1 La1 112.514(4) 1_555 . 1_565 N La1 Ti1 O1 123.5213(18) 1_555 . 1_455 N La1 Ti1 O2 41.9394(9) 1_555 . 1_555 N La1 Ti1 O3 133.397(7) 1_555 . 1_565 N La1 Ti1 O3 61.361(11) 1_555 . 2_555 N La1 Ti1 O5 121.733(11) 1_555 . 1_555 N La1 Ti1 O7 54.994(8) 1_555 . 1_555 N La1 Ti1 O1 123.4719(19) 1_565 . 1_455 N La1 Ti1 O2 70.5978(28) 1_565 . 1_555 N La1 Ti1 O3 50.485(9) 1_565 . 1_565 N La1 Ti1 O3 115.318(9) 1_565 . 2_555 N La1 Ti1 O5 53.525(8) 1_565 . 1_555 N La1 Ti1 O7 148.006(7) 1_565 . 1_555 N O1 Ti1 O2 164.8221(10) 1_455 . 1_555 N O1 Ti1 O3 83.442(11) 1_455 . 1_565 N O1 Ti1 O3 87.223(16) 1_455 . 2_555 N O1 Ti1 O5 98.306(14) 1_455 . 1_555 N O1 Ti1 O7 78.851(9) 1_455 . 1_555 N O2 Ti1 O3 104.796(11) 1_555 . 1_565 N O2 Ti1 O3 80.770(16) 1_555 . 2_555 N O2 Ti1 O5 95.151(14) 1_555 . 1_555 N O2 Ti1 O7 90.973(9) 1_555 . 1_555 N O3 Ti1 O3 86.019(6) 1_565 . 2_555 N O3 Ti1 O5 84.923(7) 1_565 . 1_555 N O3 Ti1 O7 160.8191(25) 1_565 . 1_555 N O3 Ti1 O5 168.7715(14) 2_555 . 1_555 N O3 Ti1 O7 85.819(4) 2_555 . 1_555 N O5 Ti1 O7 104.787(4) 1_555 . 1_555 N La2 Ti2 O1 55.2401(19) 1_565 . 1_555 N La2 Ti2 O2 137.9267(12) 1_565 . 1_555 N La2 Ti2 O4 50.116(10) 1_565 . 1_565 N La2 Ti2 O4 116.005(9) 1_565 . 2_655 N La2 Ti2 O6 51.116(8) 1_565 . 1_555 N La2 Ti2 O8 140.878(5) 1_565 . 1_555 N O1 Ti2 O2 165.4679(9) 1_555 . 1_555 N O1 Ti2 O4 89.669(12) 1_555 . 1_565 N O1 Ti2 O4 86.594(15) 1_555 . 2_655 N O1 Ti2 O6 89.687(12) 1_555 . 1_555 N O1 Ti2 O8 88.143(5) 1_555 . 1_555 N O2 Ti2 O4 97.176(12) 1_555 . 1_565 N O2 Ti2 O4 81.127(15) 1_555 . 2_655 N O2 Ti2 O6 104.121(12) 1_555 . 1_555 N O2 Ti2 O8 80.311(5) 1_555 . 1_555 N O4 Ti2 O4 86.095(6) 1_565 . 2_655 N O4 Ti2 O6 79.561(6) 1_565 . 1_555 N O4 Ti2 O8 155.5375(12) 1_565 . 1_555 N O4 Ti2 O6 165.2040(8) 2_655 . 1_555 N O4 Ti2 O8 69.455(4) 2_655 . 1_555 N O6 Ti2 O8 124.771(5) 1_555 . 1_555 N La4 Ti3 O5 71.929(9) 1_445 . 1_545 N La4 Ti3 O7 122.598(9) 1_445 . 1_555 N La4 Ti3 O9 97.290(9) 1_445 . 1_555 N La4 Ti3 O11 44.424(7) 1_445 . 1_555 N La4 Ti3 O13 136.763(6) 1_445 . 1_555 N La4 Ti3 O14 50.900(5) 1_445 . 1_455 N O5 Ti3 O7 82.246(5) 1_545 . 1_555 N O5 Ti3 O9 159.8228(29) 1_545 . 1_555 N O5 Ti3 O11 80.123(5) 1_545 . 1_555 N O5 Ti3 O13 98.199(11) 1_545 . 1_555 N O5 Ti3 O14 92.499(12) 1_545 . 1_455 N O7 Ti3 O9 89.956(5) 1_555 . 1_555 N O7 Ti3 O11 161.1004(4) 1_555 . 1_555 N O7 Ti3 O13 96.301(16) 1_555 . 1_555 N O7 Ti3 O14 81.194(16) 1_555 . 1_455 N O9 Ti3 O11 104.432(5) 1_555 . 1_555 N O9 Ti3 O13 101.147(9) 1_555 . 1_555 N O9 Ti3 O14 67.842(9) 1_555 . 1_455 N O11 Ti3 O13 92.907(13) 1_555 . 1_555 N O11 Ti3 O14 92.795(13) 1_555 . 1_455 N O13 Ti3 O14 168.6020(8) 1_555 . 1_455 N O10 Ti4 O12 109.708(5) 1_555 . 1_555 N O10 Ti4 O13 76.088(11) 1_555 . 1_555 N O10 Ti4 O14 99.560(11) 1_555 . 1_555 N O12 Ti4 O13 95.317(10) 1_555 . 1_555 N O12 Ti4 O14 90.780(10) 1_555 . 1_555 N O13 Ti4 O14 173.4304(4) 1_555 . 1_555 N La2 O1 Ti1 89.8935 1_565 . 1_655 N La2 O1 Ti2 90.2297 1_565 . 1_555 N Ti1 O1 Ti2 173.3486(7) 1_655 . 1_555 N La1 O2 Ti1 104.6999(9) 1_555 . 1_555 N La1 O2 Ti2 103.2015(9) 1_555 . 1_555 N La1 O2 Y1 0.0 1_555 . 1_555 N Ti1 O2 Ti2 151.8765(18) 1_555 . 1_555 N Ti1 O2 Y1 104.6999(9) 1_555 . 1_555 N Ti2 O2 Y1 103.2015(9) 1_555 . 1_555 N La1 O3 La2 101.800(4) 1_555 . 1_455 N La1 O3 Ti1 92.034(12) 1_555 . 1_545 N La1 O3 Ti1 96.871(14) 1_555 . 2_545 N La1 O3 Y1 0.0 1_555 . 1_555 N La1 O3 Y2 101.800(4) 1_555 . 1_455 N La2 O3 Ti1 99.337(8) 1_455 . 1_545 N La2 O3 Ti1 96.729(10) 1_455 . 2_545 N La2 O3 Y1 101.800(4) 1_455 . 1_555 N La2 O3 Y2 0.0 1_455 . 1_455 N Ti1 O3 Ti1 159.6287(12) 1_545 . 2_545 N Ti1 O3 Y1 92.034(12) 1_545 . 1_555 N Ti1 O3 Y2 99.337(8) 1_545 . 1_455 N Ti1 O3 Y1 96.871(14) 2_545 . 1_555 N Ti1 O3 Y2 96.729(10) 2_545 . 1_455 N Y1 O3 Y2 101.800(4) 1_555 . 1_455 N La1 O4 La2 98.993(4) 1_555 . 1_555 N La1 O4 Ti2 97.249(8) 1_555 . 1_545 N La1 O4 Ti2 94.802(10) 1_555 . 2_645 N La1 O4 Y1 0.0 1_555 . 1_555 N La1 O4 Y2 98.993(4) 1_555 . 1_555 N La2 O4 Ti2 94.158(12) 1_555 . 1_545 N La2 O4 Ti2 94.046(14) 1_555 . 2_645 N La2 O4 Y1 98.993(4) 1_555 . 1_555 N La2 O4 Y2 0.0 1_555 . 1_555 N Ti2 O4 Ti2 164.1763(6) 1_545 . 2_645 N Ti2 O4 Y1 97.249(8) 1_545 . 1_555 N Ti2 O4 Y2 94.158(12) 1_545 . 1_555 N Ti2 O4 Y1 94.802(10) 2_645 . 1_555 N Ti2 O4 Y2 94.046(14) 2_645 . 1_555 N Y1 O4 Y2 98.993(4) 1_555 . 1_555 N La1 O5 Ti1 95.703(7) 1_565 . 1_555 N La1 O5 Ti3 84.705(8) 1_565 . 1_565 N La1 O5 Y1 0.0 1_565 . 1_565 N Ti1 O5 Ti3 165.2310(16) 1_555 . 1_565 N Ti1 O5 Y1 95.703(7) 1_555 . 1_565 N Ti3 O5 Y1 84.705(8) 1_565 . 1_565 N La2 O6 Ti2 105.922(8) 1_565 . 1_555 N La1 O7 La2 102.061(4) 1_555 . 1_455 N La1 O7 Ti1 91.528(9) 1_555 . 1_555 N La1 O7 Ti3 87.183(11) 1_555 . 1_555 N La1 O7 Y2 102.061(4) 1_555 . 1_455 N La2 O7 Ti1 114.424(9) 1_455 . 1_555 N La2 O7 Ti3 103.630(13) 1_455 . 1_555 N La2 O7 Y2 0.0 1_455 . 1_455 N Ti1 O7 Ti3 141.285(4) 1_555 . 1_555 N Ti1 O7 Y2 114.424(9) 1_555 . 1_455 N Ti3 O7 Y2 103.630(13) 1_555 . 1_455 N La1 O8 La2 118.5890(33) 1_555 . 1_555 N La1 O8 Ti2 107.109(7) 1_555 . 1_555 N La1 O8 Y1 0.0 1_555 . 1_555 N La1 O8 Y2 118.5890(33) 1_555 . 1_555 N La2 O8 Ti2 114.615(6) 1_555 . 1_555 N La2 O8 Y1 118.5890(33) 1_555 . 1_555 N La2 O8 Y2 0.0 1_555 . 1_555 N Ti2 O8 Y1 107.109(7) 1_555 . 1_555 N Ti2 O8 Y2 114.615(6) 1_555 . 1_555 N Y1 O8 Y2 118.5890(33) 1_555 . 1_555 N La4 O9 Ti3 154.575(5) 1_455 . 1_555 N La4 O9 Y4 0.0 1_455 . 1_455 N Ti3 O9 Y4 154.575(5) 1_555 . 1_455 N La3 O10 Ti4 125.932(10) 1_555 . 1_555 N La3 O10 Y3 0.0 1_555 . 1_555 N Ti4 O10 Y3 125.932(10) 1_555 . 1_555 N La3 O11 La4 117.7835(35) 1_545 . 1_445 N La3 O11 Ti3 113.061(10) 1_545 . 1_555 N La3 O11 Y3 0.0 1_545 . 1_545 N La3 O11 Y4 117.7835(35) 1_545 . 1_445 N La4 O11 Ti3 101.248(13) 1_445 . 1_555 N La4 O11 Y3 117.7835(35) 1_445 . 1_545 N La4 O11 Y4 0.0 1_445 . 1_445 N Ti3 O11 Y3 113.061(10) 1_555 . 1_545 N Ti3 O11 Y4 101.248(13) 1_555 . 1_445 N Y3 O11 Y4 117.7835(35) 1_545 . 1_445 N La3 O12 La4 120.1780(34) 1_545 . 1_545 N La3 O12 Ti4 119.228(11) 1_545 . 1_555 N La3 O12 Y3 0.0 1_545 . 1_545 N La3 O12 Y4 120.1780(34) 1_545 . 1_545 N La4 O12 Ti4 107.110(10) 1_545 . 1_555 N La4 O12 Y3 120.1780(34) 1_545 . 1_545 N La4 O12 Y4 0.0 1_545 . 1_545 N Ti4 O12 Y3 119.228(11) 1_555 . 1_545 N Ti4 O12 Y4 107.110(10) 1_555 . 1_545 N Y3 O12 Y4 120.1780(34) 1_545 . 1_545 N La3 O13 Ti3 104.897(6) 1_555 . 1_555 N La3 O13 Ti4 102.255(6) 1_555 . 1_555 N La3 O13 Y3 0.0 1_555 . 1_555 N Ti3 O13 Ti4 152.7130(17) 1_555 . 1_555 N Ti3 O13 Y3 104.897(6) 1_555 . 1_555 N Ti4 O13 Y3 102.255(6) 1_555 . 1_555 N La2 O14 La4 114.3666(26) 1_555 . 1_545 N La2 O14 Ti3 90.375(19) 1_555 . 1_655 N La2 O14 Ti4 93.833(19) 1_555 . 1_555 N La2 O14 Y4 114.3666(26) 1_555 . 1_545 N La4 O14 Ti3 91.387(8) 1_545 . 1_655 N La4 O14 Ti4 95.249(8) 1_545 . 1_555 N La4 O14 Y4 0.0 1_545 . 1_545 N Ti3 O14 Ti4 169.8702(7) 1_655 . 1_555 N Ti3 O14 Y4 91.387(8) 1_655 . 1_545 N Ti4 O14 Y4 95.249(8) 1_555 . 1_545 N O2 Y1 O3 116.9621(35) 1_555 . 1_555 N O2 Y1 O4 119.8992(33) 1_555 . 1_555 N O2 Y1 O5 125.921(4) 1_555 . 1_545 N O2 Y1 O8 65.5306(21) 1_555 . 1_555 N O3 Y1 O4 100.670(4) 1_555 . 1_555 N O3 Y1 O5 57.560(7) 1_555 . 1_545 N O3 Y1 O8 168.1056(24) 1_555 . 1_555 N O4 Y1 O5 113.492(8) 1_555 . 1_545 N O4 Y1 O8 69.384(5) 1_555 . 1_555 N O5 Y1 O8 131.676(8) 1_545 . 1_555 N O3 Y2 O4 100.148(4) 1_655 . 1_555 N O3 Y2 O7 83.080(4) 1_655 . 1_655 N O3 Y2 O8 169.5543(27) 1_655 . 1_555 N O4 Y2 O7 176.0970(5) 1_555 . 1_655 N O4 Y2 O8 72.291(4) 1_555 . 1_555 N O7 Y2 O8 104.223(4) 1_655 . 1_555 N O10 Y3 O11 169.5178(7) 1_555 . 1_565 N O10 Y3 O12 76.823(4) 1_555 . 1_565 N O10 Y3 O13 50.117(6) 1_555 . 1_555 N O11 Y3 O12 109.455(4) 1_565 . 1_565 N O11 Y3 O13 126.005(5) 1_565 . 1_555 N O12 Y3 O13 123.728(6) 1_565 . 1_555 N O9 Y4 O11 81.7698(34) 1_655 . 1_665 N O9 Y4 O12 149.3789(16) 1_655 . 1_565 N O9 Y4 O14 135.218(7) 1_655 . 1_565 N O11 Y4 O12 128.7461(31) 1_665 . 1_565 N O11 Y4 O14 70.347(9) 1_665 . 1_565 N O12 Y4 O14 65.978(8) 1_565 . 1_565 N # MOLECULAR GEOMETRY #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #===END data_YLATI_0_95_2MK1_publ _database_code_depnum_ccdc_archive 'CCDC 602351' # (Y1-xLax)2Ti2O7 x = 0.95 _pd_block_id 2006-06-02T17:59|YLATI_0_95_2MK1|E_Harvey|POLARIS_Bank_C _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-06-02T17:59 _audit_author_name 'E Harvey' _audit_update_record ; 2006-06-02T17:59 Initial CIF as created by GSAS2CIF ; _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _pd_char_colour ? # use ICDD colour descriptions _refine_ls_shift/su_max 0.79 _refine_ls_shift/su_mean 0.16 _computing_structure_refinement GSAS _refine_ls_number_parameters 19 _refine_ls_goodness_of_fit_all 0.85 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic 'Lanthanum Yttrium Titanate' _chemical_name_common 'Lanthanum Yttrium Titanate' _chemical_formula_moiety . _chemical_formula_structural Y0.1La1.9Ti2O7 _chemical_formula_analytical ? _chemical_melting_point >1500 _chemical_compound_source Synthetic # for minerals and # natural products _symmetry_space_group_name_Hall ? _exptl_crystal_F_000 ? _exptl_crystal_density_diffrn ? _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _cell_measurement_temperature ? _cell_special_details ; ? ; _geom_special_details ? # The following item identifies the program(s) used (if appropriate). _computing_structure_solution ? #============================================================================== # 8. Phase information from GSAS _pd_phase_name 'from C:/gsas/D8XRD/YLaTi_Nov_05/YLATI_0_975_2MK1.EXP' _cell_length_a 7.7953(4) _cell_length_b 5.53702(28) _cell_length_c 13.0114(9) _cell_angle_alpha 90.0 _cell_angle_beta 98.626(18) _cell_angle_gamma 90.0 _cell_volume 555.26(7) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_int_tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y+1/2,-z # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity La La1 0.27589 0.28032 0.10658 0.975 Uiso 0.001 2 La La2 0.77676 0.28026 0.1055 0.975 Uiso 0.001 2 La La3 0.34936 0.83051 0.39727 0.975 Uiso 0.001 2 La La4 0.85581 0.86228 0.40933 0.975 Uiso 0.001 2 Ti Ti1 0.02946 0.78214 0.117 1.0 Uiso 0.001 2 Ti Ti2 0.53239 0.76553 0.11976 1.0 Uiso 0.001 2 Ti Ti3 0.07708 0.33 0.32298 1.0 Uiso 0.001 2 Ti Ti4 0.5762 0.31548 0.33423 1.0 Uiso 0.001 2 O O1 0.79864 0.7697 0.11632 1.0 Uiso 0.001 2 O O2 0.24967 0.71983 0.11822 1.0 Uiso 0.001 2 O O3 0.00516 0.05368 0.02294 1.0 Uiso 0.001 2 O O4 0.47941 0.04691 0.03034 1.0 Uiso 0.001 2 O O5 0.09465 0.96432 0.1783 1.0 Uiso 0.001 2 O O6 0.5873 0.98768 0.19405 1.0 Uiso 0.001 2 O O7 0.05546 0.49843 0.19673 1.0 Uiso 0.001 2 O O8 0.51663 0.45172 0.14741 1.0 Uiso 0.001 2 O O9 0.12315 0.54962 0.41279 1.0 Uiso 0.001 2 O O10 0.71447 0.56934 0.37863 1.0 Uiso 0.001 2 O O11 0.12306 0.09403 0.42083 1.0 Uiso 0.001 2 O O12 0.57027 0.00816 0.37519 1.0 Uiso 0.001 2 O O13 0.3236 0.34964 0.32905 1.0 Uiso 0.001 2 O O14 0.83476 0.25421 0.33009 1.0 Uiso 0.001 2 Y Y1 -2.50395 0.02544 0.57445 0.025 Uiso 0.001 2 Y Y2 1.00406 0.43956 -0.868 0.025 Uiso 0.001 2 Y Y3 -1.21287 0.88662 1.10833 0.025 Uiso 0.001 2 Y Y4 -1.29931 0.5188 -1.42755 0.025 Uiso 0.001 2 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'La1.95 O7 Ti2 Y0.05' _chemical_formula_weight 483.11 _cell_formula_units_Z 4 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag ? ? ? ? ? ? ? ?