# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (C) The Royal Society of Chemistry 2006 data_global _journal_name_full J.Mater.Chem. _journal_coden_Cambridge 1145 _publ_contact_author_name 'M. Weller' _publ_contact_author_address ; Department of Chemistry The University Southampton SO17 1BJ UNITED KINGDOM ; _publ_contact_author_email MTW@SOTON.AC.UK _publ_section_title ; The Structure of Superconducting RbOs2O6 between 2K and 300 K ; loop_ _publ_author_name 'M. Weller' 'Rosa Galati' 'Paul F. Henry' 'Robert W. Hughes' 'Christopher S. Knee' data_FULL_publ _database_code_depnum_ccdc_archive 'CCDC 623751' _pd_block_id 2006-10-10T14:24|FULL|2K|ILL_D2B _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-10-10T14:24 _audit_author_name 2K _audit_update_record ; 2006-10-10T14:24 Initial CIF as created by GSAS2CIF ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 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_conditions ;Heated at 100K/hour to 873. Held for 14 hours. Furnace cooled. ; _pd_prep_temperature 873 _pd_char_colour Black _refine_ls_shift/su_max 0.03 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 16 _refine_ls_goodness_of_fit_all 1.00 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common 'from C:/Gsas/Bob/pyro/Osmates/D2B/2K/2K.EXP' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # 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 2 _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/Bob/pyro/Osmates/D2B/2K/2K.EXP' _cell_length_a 10.10786(5) _cell_length_b 10.10786 _cell_length_c 10.10786 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1032.708(14) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' 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 Os OS1 0.0 0.0 0.0 1.0 Uani 0.00261 16 Rb RB2 0.375 0.375 0.375 1.0 Uani 0.00631 8 O O3 0.3169(2) 0.125 0.125 1.0 Uani 0.00615 48 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 OS1 0.0026(3) 0.0023(3) 0.0023(3) 0.0026(3) 0.0023(3) 0.0026(3) RB2 0.0063(5) 0.0 0.0 0.0063(5) 0.0 0.0063(5) O3 0.0050(6) 0.0 0.0 0.0068(4) -0.0009(6) 0.0068(4) # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'O6 Os2 Rb' _chemical_formula_weight 561.86 _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 OS1 RB2 4.190500(20) . 7_545 N OS1 RB2 4.190500(20) . 8_554 N OS1 RB2 4.190500(20) . 11_554 N OS1 RB2 4.190500(20) . -7_454 N OS1 RB2 4.190500(20) . -8_445 N OS1 RB2 4.190500(20) . -11_445 N OS1 O3 1.9104(5) . 105_544 N OS1 O3 1.9104(5) . 111_555 N OS1 O3 1.9104(5) . 117_544 N OS1 O3 1.9104(5) . 119_555 N OS1 O3 1.9104(5) . 218_454 N OS1 O3 1.9104(5) . 220_555 N RB2 OS1 4.190500(20) . 4_555 N RB2 OS1 4.190500(20) . 5_555 N RB2 OS1 4.190500(20) . 6_555 N RB2 OS1 4.190500(20) . 7_555 N RB2 OS1 4.190500(20) . 8_555 N RB2 OS1 4.190500(20) . 9_555 N RB2 OS1 4.190500(20) . 10_555 N RB2 OS1 4.190500(20) . 11_555 N RB2 OS1 4.190500(20) . 12_555 N RB2 OS1 4.190500(20) . 101_555 N RB2 OS1 4.190500(20) . 201_555 N RB2 OS1 4.190500(20) . 301_555 N RB2 RB2 4.376830(10) . 4_556 N RB2 RB2 4.376830(10) . -7_455 N RB2 RB2 4.376830(10) . -8_545 N RB2 RB2 4.376830(10) . -11_455 N RB2 O3 3.62163(25) . 1_555 N RB2 O3 3.62163(25) . 2_555 N RB2 O3 3.62163(25) . 3_555 N RB2 O3 3.62163(25) . 9_555 N RB2 O3 3.62163(25) . 10_555 N RB2 O3 3.62163(25) . 11_555 N RB2 O3 3.62163(25) . 19_555 N RB2 O3 3.62163(25) . 20_555 N RB2 O3 3.62163(25) . 24_555 N RB2 O3 3.62163(25) . 101_555 N RB2 O3 3.1144(15) . 106_554 N RB2 O3 3.62163(25) . 108_555 N RB2 O3 3.1144(15) . 116_545 N RB2 O3 3.62163(25) . 122_555 N RB2 O3 3.1144(15) . -101_644 N RB2 O3 3.1144(15) . -108_545 N RB2 O3 3.1144(15) . -122_554 N RB2 O3 3.1144(15) . 204_455 N O3 OS1 1.9104(5) . 4_555 N O3 OS1 1.9104(5) . 6_555 N O3 RB2 3.62163(25) . 1_555 N O3 RB2 3.62163(25) . 8_554 N O3 RB2 3.1144(15) . -8_545 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 O3 OS1 O3 180.0 105_544 . 111_443 N O3 OS1 O3 91.76(6) 105_544 . 117_544 N O3 OS1 O3 88.24(6) 105_544 . 119_443 N O3 OS1 O3 91.76(6) 105_544 . 218_454 N O3 OS1 O3 88.24(6) 105_544 . 220_353 N O3 OS1 O3 88.24(6) 111_443 . 117_544 N O3 OS1 O3 91.76(6) 111_443 . 119_443 N O3 OS1 O3 88.24(6) 111_443 . 218_454 N O3 OS1 O3 91.76(6) 111_443 . 220_353 N O3 OS1 O3 180.0 117_544 . 119_443 N O3 OS1 O3 91.76(6) 117_544 . 218_454 N O3 OS1 O3 88.24(6) 117_544 . 220_353 N O3 OS1 O3 88.24(6) 119_443 . 218_454 N O3 OS1 O3 91.76(6) 119_443 . 220_353 N O3 OS1 O3 180.0 218_454 . 220_353 N RB2 RB2 RB2 109.47120(30) 4_556 . -7_555 N RB2 RB2 RB2 109.47120(20) 4_556 . -8_645 N RB2 RB2 RB2 109.47120(20) 4_556 . -11_555 N RB2 RB2 O3 125.26440(20) 4_556 . 106_554 N RB2 RB2 O3 125.26440(10) 4_556 . 116_545 N RB2 RB2 O3 54.73560(10) 4_556 . -101_554 N RB2 RB2 O3 54.73560(20) 4_556 . -108_555 N RB2 RB2 O3 54.73560(10) 4_556 . -122_564 N RB2 RB2 O3 125.26440(10) 4_556 . 204_455 N RB2 RB2 RB2 109.47120(20) -7_555 . -8_645 N RB2 RB2 RB2 109.47120(20) -7_555 . -11_555 N RB2 RB2 O3 125.26440(20) -7_465 . 106_554 N RB2 RB2 O3 54.73560(10) -7_465 . 116_545 N RB2 RB2 O3 125.26440(10) -7_465 . -101_554 N RB2 RB2 O3 54.73560(20) -7_465 . -108_555 N RB2 RB2 O3 125.26440(10) -7_465 . -122_564 N RB2 RB2 O3 54.73560(10) -7_465 . 204_455 N RB2 RB2 RB2 109.47120(30) -8_645 . -11_555 N RB2 RB2 O3 54.73560(20) -8_555 . 106_554 N RB2 RB2 O3 54.73560(10) -8_555 . 116_545 N RB2 RB2 O3 54.73560(10) -8_555 . -101_554 N RB2 RB2 O3 125.26440(20) -8_555 . -108_555 N RB2 RB2 O3 125.26440(10) -8_555 . -122_564 N RB2 RB2 O3 125.26440(10) -8_555 . 204_455 N RB2 RB2 O3 54.73560(20) -11_465 . 106_554 N RB2 RB2 O3 125.26440(10) -11_465 . 116_545 N RB2 RB2 O3 125.26440(10) -11_465 . -101_554 N RB2 RB2 O3 125.26440(20) -11_465 . -108_555 N RB2 RB2 O3 54.73560(10) -11_465 . -122_564 N RB2 RB2 O3 54.73560(10) -11_465 . 204_455 N O3 RB2 O3 90.0 106_554 . 116_545 N O3 RB2 O3 90.0 106_554 . -101_554 N O3 RB2 O3 180.0 106_554 . -108_555 N O3 RB2 O3 90.0 106_554 . -122_564 N O3 RB2 O3 90.0 106_554 . 204_455 N O3 RB2 O3 90.0 116_545 . -101_554 N O3 RB2 O3 90.0 116_545 . -108_555 N O3 RB2 O3 180.0 116_545 . -122_564 N O3 RB2 O3 90.0 116_545 . 204_455 N O3 RB2 O3 90.0 -101_554 . -108_555 N O3 RB2 O3 90.0 -101_554 . -122_564 N O3 RB2 O3 180.0 -101_554 . 204_455 N O3 RB2 O3 90.0 -108_555 . -122_564 N O3 RB2 O3 90.0 -108_555 . 204_455 N O3 RB2 O3 90.0 -122_564 . 204_455 N OS1 O3 OS1 138.55(9) 4_555 . 6_555 N OS1 O3 RB2 110.72(4) 4_555 . -8_645 N OS1 O3 RB2 110.72(4) 6_555 . -8_645 N #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# # Attachment '300K_Cif1.cif' data_FULL_ANI_publ _database_code_depnum_ccdc_archive 'CCDC 623752' _pd_block_id 2006-10-10T17:37|FULL_ANI|RW_Hughes|D2B _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-10-10T17:37 _audit_author_name 'RW Hughes' _audit_update_record ; 2006-10-10T17:37 Initial CIF as created by GSAS2CIF ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; ? ; _pd_proc_ls_special_details ; ? ; # The following items are used to identify the programs used. _computing_molecular_graphics ? _computing_publication_material ? _refine_ls_weighting_scheme ? _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_number_constraints ? _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? #============================================================================== # 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 of preparation is in K. _pd_prep_conditions ;Heated at 100K/hour to 873. Held for 14 hours. Furnace cooled. ; _pd_prep_temperature 873 _pd_char_colour black _refine_ls_shift/su_max 0.01 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 16 _refine_ls_goodness_of_fit_all 1.09 _refine_ls_number_restraints 0 _refine_ls_matrix_type full #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _pd_char_particle_morphology ? _chemical_name_systematic ; ? ; _chemical_name_common '300K Fd3M' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_melting_point ? _chemical_compound_source ? # 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 300 _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 '300K Fd3M' _cell_length_a 10.11393(5) _cell_length_b 10.11393 _cell_length_c 10.11393 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1034.569(17) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'F d -3 m' 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 Os OS1 0.0 0.0 0.0 1.0 Uani 0.00247 16 Rb RB2 0.375 0.375 0.375 1.0 Uani 0.03413 8 O O3 0.3168(2) 0.125 0.125 1.0 Uani 0.00902 48 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 OS1 0.0025(3) -0.0001(3) -0.0001(3) 0.0025(3) -0.0001(3) 0.0025(3) RB2 0.0341(9) 0.0 0.0 0.0341(9) 0.0 0.0341(9) O3 0.0094(8) 0.0 0.0 0.0088(5) 0.0016(6) 0.0088(5) # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'O6 Os2 Rb' _chemical_formula_weight 561.86 _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 OS1 RB2 4.193010(20) . 7_545 N OS1 RB2 4.193010(20) . 8_554 N OS1 RB2 4.193010(20) . 11_554 N OS1 RB2 4.193010(20) . -7_454 N OS1 RB2 4.193010(20) . -8_445 N OS1 RB2 4.193010(20) . -11_445 N OS1 O3 1.9114(6) . 105_544 N OS1 O3 1.9114(6) . 111_555 N OS1 O3 1.9114(6) . 117_544 N OS1 O3 1.9114(6) . 119_555 N OS1 O3 1.9114(6) . 218_454 N OS1 O3 1.9114(6) . 220_555 N RB2 OS1 4.193010(20) . 4_555 N RB2 OS1 4.193010(20) . 5_555 N RB2 OS1 4.193010(20) . 6_555 N RB2 OS1 4.193010(20) . 7_555 N RB2 OS1 4.193010(20) . 8_555 N RB2 OS1 4.193010(20) . 9_555 N RB2 OS1 4.193010(20) . 10_555 N RB2 OS1 4.193010(20) . 11_555 N RB2 OS1 4.193010(20) . 12_555 N RB2 OS1 4.193010(20) . 101_555 N RB2 OS1 4.193010(20) . 201_555 N RB2 OS1 4.193010(20) . 301_555 N RB2 RB2 4.379460(20) . 4_556 N RB2 RB2 4.379460(20) . -7_455 N RB2 RB2 4.379460(20) . -8_545 N RB2 RB2 4.379460(20) . -11_455 N RB2 O3 3.62388(28) . 1_555 N RB2 O3 3.62388(28) . 2_555 N RB2 O3 3.62388(28) . 3_555 N RB2 O3 3.62388(28) . 9_555 N RB2 O3 3.62388(28) . 10_555 N RB2 O3 3.62388(28) . 11_555 N RB2 O3 3.62388(28) . 19_555 N RB2 O3 3.62388(28) . 20_555 N RB2 O3 3.62388(28) . 24_555 N RB2 O3 3.62388(28) . 101_555 N RB2 O3 3.1167(17) . 106_554 N RB2 O3 3.62388(28) . 108_555 N RB2 O3 3.1167(17) . 116_545 N RB2 O3 3.62388(28) . 122_555 N RB2 O3 3.1167(17) . -101_644 N RB2 O3 3.1167(17) . -108_545 N RB2 O3 3.1167(17) . -122_554 N RB2 O3 3.1167(17) . 204_455 N O3 OS1 1.9114(6) . 4_555 N O3 OS1 1.9114(6) . 6_555 N O3 RB2 3.62388(28) . 1_555 N O3 RB2 3.62388(28) . 8_554 N O3 RB2 3.1167(17) . -8_545 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 O3 OS1 O3 180.0 105_544 . 111_443 N O3 OS1 O3 91.74(7) 105_544 . 117_544 N O3 OS1 O3 88.26(7) 105_544 . 119_443 N O3 OS1 O3 91.74(7) 105_544 . 218_454 N O3 OS1 O3 88.26(7) 105_544 . 220_353 N O3 OS1 O3 88.26(7) 111_443 . 117_544 N O3 OS1 O3 91.74(7) 111_443 . 119_443 N O3 OS1 O3 88.26(7) 111_443 . 218_454 N O3 OS1 O3 91.74(7) 111_443 . 220_353 N O3 OS1 O3 180.0 117_544 . 119_443 N O3 OS1 O3 91.74(7) 117_544 . 218_454 N O3 OS1 O3 88.26(7) 117_544 . 220_353 N O3 OS1 O3 88.26(7) 119_443 . 218_454 N O3 OS1 O3 91.74(7) 119_443 . 220_353 N O3 OS1 O3 180.0 218_454 . 220_353 N RB2 RB2 RB2 109.4712(4) 4_556 . -7_555 N RB2 RB2 RB2 109.47120(20) 4_556 . -8_645 N RB2 RB2 RB2 109.47120(20) 4_556 . -11_555 N RB2 RB2 O3 125.26440(20) 4_556 . 106_554 N RB2 RB2 O3 125.26440(10) 4_556 . 116_545 N RB2 RB2 O3 54.73560(10) 4_556 . -101_554 N RB2 RB2 O3 54.73560(20) 4_556 . -108_555 N RB2 RB2 O3 54.73560(10) 4_556 . -122_564 N RB2 RB2 O3 125.26440(10) 4_556 . 204_455 N RB2 RB2 RB2 109.47120(20) -7_555 . -8_645 N RB2 RB2 RB2 109.47120(20) -7_555 . -11_555 N RB2 RB2 O3 125.26440(20) -7_465 . 106_554 N RB2 RB2 O3 54.73560(10) -7_465 . 116_545 N RB2 RB2 O3 125.26440(10) -7_465 . -101_554 N RB2 RB2 O3 54.73560(20) -7_465 . -108_555 N RB2 RB2 O3 125.26440(10) -7_465 . -122_564 N RB2 RB2 O3 54.73560(10) -7_465 . 204_455 N RB2 RB2 RB2 109.4712(4) -8_645 . -11_555 N RB2 RB2 O3 54.73560(20) -8_555 . 106_554 N RB2 RB2 O3 54.73560(10) -8_555 . 116_545 N RB2 RB2 O3 54.73560(10) -8_555 . -101_554 N RB2 RB2 O3 125.26440(20) -8_555 . -108_555 N RB2 RB2 O3 125.26440(10) -8_555 . -122_564 N RB2 RB2 O3 125.26440(10) -8_555 . 204_455 N RB2 RB2 O3 54.73560(20) -11_465 . 106_554 N RB2 RB2 O3 125.26440(10) -11_465 . 116_545 N RB2 RB2 O3 125.26440(10) -11_465 . -101_554 N RB2 RB2 O3 125.26440(20) -11_465 . -108_555 N RB2 RB2 O3 54.73560(10) -11_465 . -122_564 N RB2 RB2 O3 54.73560(10) -11_465 . 204_455 N O3 RB2 O3 90.0 106_554 . 116_545 N O3 RB2 O3 90.0 106_554 . -101_554 N O3 RB2 O3 180.0 106_554 . -108_555 N O3 RB2 O3 90.0 106_554 . -122_564 N O3 RB2 O3 90.0 106_554 . 204_455 N O3 RB2 O3 90.0 116_545 . -101_554 N O3 RB2 O3 90.0 116_545 . -108_555 N O3 RB2 O3 180.0 116_545 . -122_564 N O3 RB2 O3 90.0 116_545 . 204_455 N O3 RB2 O3 90.0 -101_554 . -108_555 N O3 RB2 O3 90.0 -101_554 . -122_564 N O3 RB2 O3 180.0 -101_554 . 204_455 N O3 RB2 O3 90.0 -108_555 . -122_564 N O3 RB2 O3 90.0 -108_555 . 204_455 N O3 RB2 O3 90.0 -122_564 . 204_455 N OS1 O3 OS1 138.58(10) 4_555 . 6_555 N OS1 O3 RB2 110.71(5) 4_555 . -8_645 N OS1 O3 RB2 110.71(5) 6_555 . -8_645 N #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#