# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _pd_block_id 2006-04-06T16:45|OJR181_1LI|Simon_Clarke|Overall _audit_creation_method 'from EXP file using GSAS2CIF' _audit_creation_date 2006-04-06T16:45 _audit_author_name 'Simon Clarke' _audit_update_record ; 2006-04-06T16:45 Initial CIF as created by GSAS2CIF ; _journal_coden_Cambridge 182 loop_ _publ_author_name 'Simon Clarke' 'Oliver J. Rutt' 'Gareth R. Williams' _publ_contact_author_name 'Simon Clarke' _publ_contact_author_address ; Department of Chemistry University of Oxford Inorganic Chemistry Laboratory South Parks Road Oxford OX1 3QR UNITED KINGDOM ; _publ_contact_author_email SIMON.CLARKE@CHEM.OX.AC.UK _publ_requested_journal 'Chemical Communications' _publ_section_title ; Reversible lithium insertion and copper extrusion in layered oxysulfides ; #============================================================================= # 5. OVERALL REFINEMENT & COMPUTING DETAILS _refine_special_details ; None ; _pd_proc_ls_special_details ; None ; #============================================================================== # 6. SAMPLE PREPARATION DATA data_OJR181_1LI_overall _database_code_depnum_ccdc_archive 'CCDC 604753' _refine_ls_shift/su_max 0.06 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 138 _refine_ls_goodness_of_fit_all 1.91 _refine_ls_number_restraints 0 # Overall powder R-factors _pd_proc_ls_prof_R_factor 0.0249 _pd_proc_ls_prof_wR_factor 0.0178 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2006-04-06T16:45|OJR181_1LI_phase1|Simon_Clarke|| 2006-04-06T16:45|OJR181_1LI_phase2|Simon_Clarke|| 2006-04-06T16:45|OJR181_1LI_phase3|Simon_Clarke|| 2006-04-06T16:45|OJR181_1LI_phase4|Simon_Clarke|| 2006-04-06T16:45|OJR181_1LI_phase5|Simon_Clarke|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id 2006-04-06T16:45|OJR181_1LI_H_01|Simon_Clarke|POLARIS 2006-04-06T16:45|OJR181_1LI_H_02|Simon_Clarke|POLARIS 2006-04-06T16:45|OJR181_1LI_H_03|Simon_Clarke|POLARIS # Information for phase 1 #data_OJR181_1LI_phase_1 _pd_block_id 2006-04-06T16:45|OJR181_1LI_phase1|Simon_Clarke|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #2006-04-06T16:45|OJR181_1LI_H_01|Simon_Clarke|POLARIS #2006-04-06T16:45|OJR181_1LI_H_02|Simon_Clarke|POLARIS #2006-04-06T16:45|OJR181_1LI_H_03|Simon_Clarke|POLARIS #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _chemical_name_systematic ; Strontium lithium manganese oxide sulfide ; _cell_measurement_temperature 295K #============================================================================== # 8. Phase information from GSAS _pd_phase_name Sr2MnO2Li2S2 _cell_length_a 4.07036(8) _cell_length_b 4.07036 _cell_length_c 17.8721(4) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 296.101(15) _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4/m m m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,+z 3 -x,-y,+z 4 +y,-x,+z 5 -x,+y,+z 6 -y,-x,+z 7 +x,-y,+z 8 +y,+x,+z -1 -x,-y,-z -2 +y,-x,-z -3 +x,+y,-z -4 -y,+x,-z -5 +x,-y,-z -6 +y,+x,-z -7 -x,+y,-z -8 -y,-x,-z 101 +x+1/2,+y+1/2,+z+1/2 102 -y+1/2,+x+1/2,+z+1/2 103 -x+1/2,-y+1/2,+z+1/2 104 +y+1/2,-x+1/2,+z+1/2 105 -x+1/2,+y+1/2,+z+1/2 106 -y+1/2,-x+1/2,+z+1/2 107 +x+1/2,-y+1/2,+z+1/2 108 +y+1/2,+x+1/2,+z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 +y+1/2,-x+1/2,-z+1/2 -103 +x+1/2,+y+1/2,-z+1/2 -104 -y+1/2,+x+1/2,-z+1/2 -105 +x+1/2,-y+1/2,-z+1/2 -106 +y+1/2,+x+1/2,-z+1/2 -107 -x+1/2,+y+1/2,-z+1/2 -108 -y+1/2,-x+1/2,-z+1/2 # 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 Sr SR 0.5 0.5 0.092184(27 1.0 Uani 0.01035 4 Mn MN 0.0 0.0 0.0 1.0 Uani 0.01084 2 O O 0.5 0.0 0.0 1.0 Uani 0.01129 4 Li Li 0.5 0.0 0.25 0.943(6) Uani 0.0232 4 S S 0.0 0.0 0.17099(7) 1.0 Uani 0.01041 4 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 SR 0.01112(15) 0.0 0.0 0.01112(15) 0.0 0.00881(24) MN 0.00328(20) 0.0 0.0 0.00328(20) 0.0 0.0259(7) O 0.01154(22) 0.0 0.0 0.01179(21) 0.0 0.01054(28) Li 0.0222(6) 0.0 0.0 0.0222(6) 0.0 0.0252(12) S 0.01122(26) 0.0 0.0 0.01122(26) 0.0 0.0088(5) loop_ _atom_type_symbol _atom_type_number_in_cell Sr 4.0 Mn 2.0 O_ 4.0 Li 3.773 S_ 4.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Li1.89 Mn O2 S2 Sr2' _chemical_formula_weight 339.39 _cell_formula_units_Z 2 # 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 SR SR 4.07036(8) . 1_455 N SR SR 4.07036(8) . 1_545 N SR SR 4.07036(8) . 1_565 N SR SR 4.07036(8) . 1_655 N SR SR 3.2950(10) . -1_665 N SR MN 3.31636(24) . 1_555 N SR MN 3.31636(24) . 1_565 N SR MN 3.31636(24) . 1_655 N SR MN 3.31636(24) . 1_665 N SR O 2.61845(31) . 1_555 N SR O 2.61845(31) . 1_565 N SR O 2.61845(31) . 2_555 N SR O 2.61845(31) . 2_655 N SR Li 3.4781(4) . 1_555 N SR Li 3.4781(4) . 1_565 N SR Li 3.4781(4) . 2_555 N SR Li 3.4781(4) . 2_655 N SR S 3.2043(6) . 1_555 N SR S 3.2043(6) . 1_565 N SR S 3.2043(6) . 1_655 N SR S 3.2043(6) . 1_665 N MN SR 3.31636(24) . 1_445 N MN SR 3.31636(24) . 1_455 N MN SR 3.31636(24) . 1_545 N MN SR 3.31636(24) . 1_555 N MN SR 3.31636(24) . -1_555 N MN SR 3.31636(24) . -1_565 N MN SR 3.31636(24) . -1_655 N MN SR 3.31636(24) . -1_665 N MN O 2.03518(4) . 1_455 N MN O 2.03518(4) . 1_555 N MN O 2.03518(4) . 2_545 N MN O 2.03518(4) . 2_555 N MN S 3.0560(12) . 1_555 N MN S 3.0560(12) . -1_555 N O SR 2.61845(31) . 1_545 N O SR 2.61845(31) . 1_555 N O SR 2.61845(31) . -1_655 N O SR 2.61845(31) . -1_665 N O MN 2.03518(4) . 1_555 N O MN 2.03518(4) . 1_655 N Li SR 3.4781(4) . 1_545 N Li SR 3.4781(4) . 1_555 N Li SR 3.4781(4) . -101_444 N Li SR 3.4781(4) . -101_544 N Li Li 2.87818(6) . 2_545 N Li Li 2.87818(6) . 2_555 N Li Li 2.87818(6) . 2_645 N Li Li 2.87818(6) . 2_655 N Li S 2.4771(7) . 1_555 N Li S 2.4771(7) . 1_655 N Li S 2.4771(7) . -101_434 N Li S 2.4771(7) . -101_444 N S SR 3.2043(6) . 1_445 N S SR 3.2043(6) . 1_455 N S SR 3.2043(6) . 1_545 N S SR 3.2043(6) . 1_555 N S MN 3.0560(12) . 1_555 N S Li 2.4771(7) . 1_455 N S Li 2.4771(7) . 1_555 N S Li 2.4771(7) . 2_545 N S Li 2.4771(7) . 2_555 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 SR SR SR 90.0 1_455 . 1_545 N SR SR SR 90.0 1_455 . 1_565 N SR SR SR 180.0 1_455 . 1_655 N SR SR SR 90.0 1_455 . -1_665 N SR SR MN 52.1440(32) 1_455 . 1_555 N SR SR MN 52.1440(32) 1_455 . 1_565 N SR SR MN 127.8560(32) 1_455 . 1_655 N SR SR MN 127.8560(32) 1_455 . 1_665 N SR SR O 90.0 1_455 . 1_555 N SR SR O 90.0 1_455 . 1_565 N SR SR O 38.991(8) 1_455 . 2_555 N SR SR O 141.009(8) 1_455 . 2_655 N SR SR Li 90.0 1_455 . 1_555 N SR SR Li 90.0 1_455 . 1_565 N SR SR Li 54.187(5) 1_455 . 2_555 N SR SR Li 125.813(5) 1_455 . 2_655 N SR SR S 50.570(8) 1_455 . 1_555 N SR SR S 50.570(8) 1_455 . 1_565 N SR SR S 129.430(8) 1_455 . 1_655 N SR SR S 129.430(8) 1_455 . 1_665 N SR SR SR 180.0 1_545 . 1_565 N SR SR SR 90.0 1_545 . 1_655 N SR SR SR 90.0 1_545 . -1_665 N SR SR MN 52.1440(32) 1_545 . 1_555 N SR SR MN 127.8560(32) 1_545 . 1_565 N SR SR MN 52.1440(32) 1_545 . 1_655 N SR SR MN 127.8560(32) 1_545 . 1_665 N SR SR O 38.991(8) 1_545 . 1_555 N SR SR O 141.009(8) 1_545 . 1_565 N SR SR O 90.0 1_545 . 2_555 N SR SR O 90.0 1_545 . 2_655 N SR SR Li 54.187(5) 1_545 . 1_555 N SR SR Li 125.813(5) 1_545 . 1_565 N SR SR Li 90.0 1_545 . 2_555 N SR SR Li 90.0 1_545 . 2_655 N SR SR S 50.570(8) 1_545 . 1_555 N SR SR S 129.430(8) 1_545 . 1_565 N SR SR S 50.570(8) 1_545 . 1_655 N SR SR S 129.430(8) 1_545 . 1_665 N SR SR SR 90.0 1_565 . 1_655 N SR SR SR 90.0 1_565 . -1_665 N SR SR MN 127.8560(32) 1_565 . 1_555 N SR SR MN 52.1440(32) 1_565 . 1_565 N SR SR MN 127.8560(32) 1_565 . 1_655 N SR SR MN 52.1440(32) 1_565 . 1_665 N SR SR O 141.009(8) 1_565 . 1_555 N SR SR O 38.991(8) 1_565 . 1_565 N SR SR O 90.0 1_565 . 2_555 N SR SR O 90.0 1_565 . 2_655 N SR SR Li 125.813(5) 1_565 . 1_555 N SR SR Li 54.187(5) 1_565 . 1_565 N SR SR Li 90.0 1_565 . 2_555 N SR SR Li 90.0 1_565 . 2_655 N SR SR S 129.430(8) 1_565 . 1_555 N SR SR S 50.570(8) 1_565 . 1_565 N SR SR S 129.430(8) 1_565 . 1_655 N SR SR S 50.570(8) 1_565 . 1_665 N SR SR SR 90.0 1_655 . -1_665 N SR SR MN 127.8560(32) 1_655 . 1_555 N SR SR MN 127.8560(32) 1_655 . 1_565 N SR SR MN 52.1440(32) 1_655 . 1_655 N SR SR MN 52.1440(32) 1_655 . 1_665 N SR SR O 90.0 1_655 . 1_555 N SR SR O 90.0 1_655 . 1_565 N SR SR O 141.009(8) 1_655 . 2_555 N SR SR O 38.991(8) 1_655 . 2_655 N SR SR Li 90.0 1_655 . 1_555 N SR SR Li 90.0 1_655 . 1_565 N SR SR Li 125.813(5) 1_655 . 2_555 N SR SR Li 54.187(5) 1_655 . 2_655 N SR SR S 129.430(8) 1_655 . 1_555 N SR SR S 129.430(8) 1_655 . 1_565 N SR SR S 50.570(8) 1_655 . 1_655 N SR SR S 50.570(8) 1_655 . 1_665 N SR SR MN 60.213(7) -1_665 . 1_555 N SR SR MN 60.213(7) -1_665 . 1_565 N SR SR MN 60.213(7) -1_665 . 1_655 N SR SR MN 60.213(7) -1_665 . 1_665 N SR SR O 51.009(8) -1_665 . 1_555 N SR SR O 51.009(8) -1_665 . 1_565 N SR SR O 51.009(8) -1_665 . 2_555 N SR SR O 51.009(8) -1_665 . 2_655 N SR SR Li 144.187(5) -1_665 . 1_555 N SR SR Li 144.187(5) -1_665 . 1_565 N SR SR Li 144.187(5) -1_665 . 2_555 N SR SR Li 144.187(5) -1_665 . 2_655 N SR SR S 116.075(20) -1_665 . 1_555 N SR SR S 116.075(20) -1_665 . 1_565 N SR SR S 116.075(20) -1_665 . 1_655 N SR SR S 116.075(20) -1_665 . 1_665 N MN SR MN 75.712(7) 1_555 . 1_565 N MN SR MN 75.712(7) 1_555 . 1_655 N MN SR MN 120.425(14) 1_555 . 1_665 N MN SR O 37.8560(32) 1_555 . 1_555 N MN SR O 99.463(13) 1_555 . 1_565 N MN SR O 37.8560(32) 1_555 . 2_555 N MN SR O 99.463(13) 1_555 . 2_655 N MN SR Li 92.5086(32) 1_555 . 1_555 N MN SR Li 139.636(7) 1_555 . 1_565 N MN SR Li 92.5086(32) 1_555 . 2_555 N MN SR Li 139.636(7) 1_555 . 2_655 N MN SR S 55.863(20) 1_555 . 1_555 N MN SR S 102.613(9) 1_555 . 1_565 N MN SR S 102.613(9) 1_555 . 1_655 N MN SR S 176.288(24) 1_555 . 1_665 N MN SR MN 120.425(14) 1_565 . 1_655 N MN SR MN 75.712(7) 1_565 . 1_665 N MN SR O 99.463(13) 1_565 . 1_555 N MN SR O 37.8560(32) 1_565 . 1_565 N MN SR O 37.8560(32) 1_565 . 2_555 N MN SR O 99.463(13) 1_565 . 2_655 N MN SR Li 139.636(7) 1_565 . 1_555 N MN SR Li 92.5086(32) 1_565 . 1_565 N MN SR Li 92.5086(32) 1_565 . 2_555 N MN SR Li 139.636(7) 1_565 . 2_655 N MN SR S 102.613(9) 1_565 . 1_555 N MN SR S 55.863(20) 1_565 . 1_565 N MN SR S 176.288(24) 1_565 . 1_655 N MN SR S 102.613(9) 1_565 . 1_665 N MN SR MN 75.712(7) 1_655 . 1_665 N MN SR O 37.8560(32) 1_655 . 1_555 N MN SR O 99.463(13) 1_655 . 1_565 N MN SR O 99.463(13) 1_655 . 2_555 N MN SR O 37.8560(32) 1_655 . 2_655 N MN SR Li 92.5086(32) 1_655 . 1_555 N MN SR Li 139.636(7) 1_655 . 1_565 N MN SR Li 139.636(7) 1_655 . 2_555 N MN SR Li 92.5086(32) 1_655 . 2_655 N MN SR S 102.613(9) 1_655 . 1_555 N MN SR S 176.288(24) 1_655 . 1_565 N MN SR S 55.863(20) 1_655 . 1_655 N MN SR S 102.613(9) 1_655 . 1_665 N MN SR O 99.463(13) 1_665 . 1_555 N MN SR O 37.8560(32) 1_665 . 1_565 N MN SR O 99.463(13) 1_665 . 2_555 N MN SR O 37.8560(32) 1_665 . 2_655 N MN SR Li 139.636(7) 1_665 . 1_555 N MN SR Li 92.5086(32) 1_665 . 1_565 N MN SR Li 139.636(7) 1_665 . 2_555 N MN SR Li 92.5086(32) 1_665 . 2_655 N MN SR S 176.288(24) 1_665 . 1_555 N MN SR S 102.613(9) 1_665 . 1_565 N MN SR S 102.613(9) 1_665 . 1_655 N MN SR S 55.863(20) 1_665 . 1_665 N O SR O 102.018(16) 1_555 . 1_565 N O SR O 66.679(9) 1_555 . 2_555 N O SR O 66.679(9) 1_555 . 2_655 N O SR Li 93.178(4) 1_555 . 1_555 N O SR Li 164.804(13) 1_555 . 1_565 N O SR Li 120.679(4) 1_555 . 2_555 N O SR Li 120.679(4) 1_555 . 2_655 N O SR S 77.462(16) 1_555 . 1_555 N O SR S 140.374(11) 1_555 . 1_565 N O SR S 77.462(16) 1_555 . 1_655 N O SR S 140.374(11) 1_555 . 1_665 N O SR O 66.679(9) 1_565 . 2_555 N O SR O 66.679(9) 1_565 . 2_655 N O SR Li 164.804(13) 1_565 . 1_555 N O SR Li 93.178(4) 1_565 . 1_565 N O SR Li 120.679(4) 1_565 . 2_555 N O SR Li 120.679(4) 1_565 . 2_655 N O SR S 140.374(11) 1_565 . 1_555 N O SR S 77.462(16) 1_565 . 1_565 N O SR S 140.374(11) 1_565 . 1_655 N O SR S 77.462(16) 1_565 . 1_665 N O SR O 102.018(16) 2_555 . 2_655 N O SR Li 120.679(4) 2_555 . 1_555 N O SR Li 120.679(4) 2_555 . 1_565 N O SR Li 93.178(4) 2_555 . 2_555 N O SR Li 164.804(13) 2_555 . 2_655 N O SR S 77.462(16) 2_555 . 1_555 N O SR S 77.462(16) 2_555 . 1_565 N O SR S 140.374(11) 2_555 . 1_655 N O SR S 140.374(11) 2_555 . 1_665 N O SR Li 120.679(4) 2_655 . 1_555 N O SR Li 120.679(4) 2_655 . 1_565 N O SR Li 164.804(13) 2_655 . 2_555 N O SR Li 93.178(4) 2_655 . 2_655 N O SR S 140.374(11) 2_655 . 1_555 N O SR S 140.374(11) 2_655 . 1_565 N O SR S 77.462(16) 2_655 . 1_655 N O SR S 77.462(16) 2_655 . 1_665 N Li SR Li 71.626(9) 1_555 . 1_565 N Li SR Li 48.882(6) 1_555 . 2_555 N Li SR Li 48.882(6) 1_555 . 2_655 N Li SR S 43.273(16) 1_555 . 1_555 N Li SR S 90.871(20) 1_555 . 1_565 N Li SR S 43.273(16) 1_555 . 1_655 N Li SR S 90.871(20) 1_555 . 1_665 N Li SR Li 48.882(6) 1_565 . 2_555 N Li SR Li 48.882(6) 1_565 . 2_655 N Li SR S 90.871(20) 1_565 . 1_555 N Li SR S 43.273(16) 1_565 . 1_565 N Li SR S 90.871(20) 1_565 . 1_655 N Li SR S 43.273(16) 1_565 . 1_665 N Li SR Li 71.626(9) 2_555 . 2_655 N Li SR S 43.273(16) 2_555 . 1_555 N Li SR S 43.273(16) 2_555 . 1_565 N Li SR S 90.871(20) 2_555 . 1_655 N Li SR S 90.871(20) 2_555 . 1_665 N Li SR S 90.871(20) 2_655 . 1_555 N Li SR S 90.871(20) 2_655 . 1_565 N Li SR S 43.273(16) 2_655 . 1_655 N Li SR S 43.273(16) 2_655 . 1_665 N S SR S 78.860(16) 1_555 . 1_565 N S SR S 78.860(16) 1_555 . 1_655 N S SR S 127.85(4) 1_555 . 1_665 N S SR S 127.85(4) 1_565 . 1_655 N S SR S 78.860(16) 1_565 . 1_665 N S SR S 78.860(16) 1_655 . 1_665 N SR MN SR 75.712(7) 1_445 . 1_455 N SR MN SR 75.712(7) 1_445 . 1_545 N SR MN SR 120.425(14) 1_445 . 1_555 N SR MN SR 59.575(14) 1_445 . -1_555 N SR MN SR 104.288(7) 1_445 . -1_565 N SR MN SR 104.288(7) 1_445 . -1_655 N SR MN SR 179.972 1_445 . -1_665 N SR MN O 52.1440(32) 1_445 . 1_455 N SR MN O 127.8560(32) 1_445 . 1_555 N SR MN O 52.1440(32) 1_445 . 2_545 N SR MN O 127.8560(32) 1_445 . 2_555 N SR MN SR 120.425(14) 1_455 . 1_545 N SR MN SR 75.712(7) 1_455 . 1_555 N SR MN SR 104.288(7) 1_455 . -1_555 N SR MN SR 59.575(14) 1_455 . -1_565 N SR MN SR 179.972 1_455 . -1_655 N SR MN SR 104.288(7) 1_455 . -1_665 N SR MN O 52.1440(32) 1_455 . 1_455 N SR MN O 127.8560(32) 1_455 . 1_555 N SR MN O 127.8560(32) 1_455 . 2_545 N SR MN O 52.1440(32) 1_455 . 2_555 N SR MN SR 75.712(7) 1_545 . 1_555 N SR MN SR 104.288(7) 1_545 . -1_555 N SR MN SR 179.972 1_545 . -1_565 N SR MN SR 59.575(14) 1_545 . -1_655 N SR MN SR 104.288(7) 1_545 . -1_665 N SR MN O 127.8560(32) 1_545 . 1_455 N SR MN O 52.1440(32) 1_545 . 1_555 N SR MN O 52.1440(32) 1_545 . 2_545 N SR MN O 127.8560(32) 1_545 . 2_555 N SR MN SR 179.9802 1_555 . -1_555 N SR MN SR 104.288(7) 1_555 . -1_565 N SR MN SR 104.288(7) 1_555 . -1_655 N SR MN SR 59.575(14) 1_555 . -1_665 N SR MN O 127.8560(32) 1_555 . 1_455 N SR MN O 52.1440(32) 1_555 . 1_555 N SR MN O 127.8560(32) 1_555 . 2_545 N SR MN O 52.1440(32) 1_555 . 2_555 N SR MN SR 75.712(7) -1_555 . -1_565 N SR MN SR 75.712(7) -1_555 . -1_655 N SR MN SR 120.425(14) -1_555 . -1_665 N SR MN O 52.1440(32) -1_555 . 1_455 N SR MN O 127.8560(32) -1_555 . 1_555 N SR MN O 52.1440(32) -1_555 . 2_545 N SR MN O 127.8560(32) -1_555 . 2_555 N SR MN SR 120.425(14) -1_565 . -1_655 N SR MN SR 75.712(7) -1_565 . -1_665 N SR MN O 52.1440(32) -1_565 . 1_455 N SR MN O 127.8560(32) -1_565 . 1_555 N SR MN O 127.8560(32) -1_565 . 2_545 N SR MN O 52.1440(32) -1_565 . 2_555 N SR MN SR 75.712(7) -1_655 . -1_665 N SR MN O 127.8560(32) -1_655 . 1_455 N SR MN O 52.1440(32) -1_655 . 1_555 N SR MN O 52.1440(32) -1_655 . 2_545 N SR MN O 127.8560(32) -1_655 . 2_555 N SR MN O 127.8560(32) -1_665 . 1_455 N SR MN O 52.1440(32) -1_665 . 1_555 N SR MN O 127.8560(32) -1_665 . 2_545 N SR MN O 52.1440(32) -1_665 . 2_555 N O MN O 180.0 1_455 . 1_555 N O MN O 90.0 1_455 . 2_545 N O MN O 90.0 1_455 . 2_555 N O MN O 90.0 1_555 . 2_545 N O MN O 90.0 1_555 . 2_555 N O MN O 180.0 2_545 . 2_555 N SR O SR 102.018(16) 1_545 . 1_555 N SR O SR 77.982(16) 1_545 . -1_655 N SR O SR 180.0 1_545 . -1_665 N SR O MN 90.0 1_545 . 1_555 N SR O MN 90.0 1_545 . 1_655 N SR O SR 180.0 1_555 . -1_655 N SR O SR 77.982(16) 1_555 . -1_665 N SR O MN 90.0 1_555 . 1_555 N SR O MN 90.0 1_555 . 1_655 N SR O SR 102.018(16) -1_655 . -1_665 N SR O MN 90.0 -1_655 . 1_555 N SR O MN 90.0 -1_655 . 1_655 N SR O MN 90.0 -1_665 . 1_555 N SR O MN 90.0 -1_665 . 1_655 N MN O MN 180.0 1_555 . 1_655 N SR Li SR 71.626(9) 1_545 . 1_555 N SR Li SR 131.118(6) 1_545 . -101_444 N SR Li SR 131.118(6) 1_545 . -101_544 N SR Li Li 65.5589(30) 1_545 . 2_545 N SR Li Li 114.4411(30) 1_545 . 2_555 N SR Li Li 65.5589(30) 1_545 . 2_645 N SR Li Li 114.4411(30) 1_545 . 2_655 N SR Li S 62.466(18) 1_545 . 1_555 N SR Li S 62.466(18) 1_545 . 1_655 N SR Li S 88.940(24) 1_545 . -101_434 N SR Li S 160.566(23) 1_545 . -101_444 N SR Li SR 131.118(6) 1_555 . -101_444 N SR Li SR 131.118(6) 1_555 . -101_544 N SR Li Li 114.4411(30) 1_555 . 2_545 N SR Li Li 65.5589(30) 1_555 . 2_555 N SR Li Li 114.4411(30) 1_555 . 2_645 N SR Li Li 65.5589(30) 1_555 . 2_655 N SR Li S 62.466(18) 1_555 . 1_555 N SR Li S 62.466(18) 1_555 . 1_655 N SR Li S 160.566(23) 1_555 . -101_434 N SR Li S 88.940(24) 1_555 . -101_444 N SR Li SR 71.626(9) -101_444 . -101_544 N SR Li Li 65.5589(30) -101_444 . 2_545 N SR Li Li 65.5589(30) -101_444 . 2_555 N SR Li Li 114.4411(30) -101_444 . 2_645 N SR Li Li 114.4411(30) -101_444 . 2_655 N SR Li S 88.940(24) -101_444 . 1_555 N SR Li S 160.566(23) -101_444 . 1_655 N SR Li S 62.466(18) -101_444 . -101_434 N SR Li S 62.466(18) -101_444 . -101_444 N SR Li Li 114.4411(30) -101_544 . 2_545 N SR Li Li 114.4411(30) -101_544 . 2_555 N SR Li Li 65.5589(30) -101_544 . 2_645 N SR Li Li 65.5589(30) -101_544 . 2_655 N SR Li S 160.566(23) -101_544 . 1_555 N SR Li S 88.940(24) -101_544 . 1_655 N SR Li S 62.466(18) -101_544 . -101_434 N SR Li S 62.466(18) -101_544 . -101_444 N Li Li Li 90.0 2_545 . 2_555 N Li Li Li 90.0 2_545 . 2_645 N Li Li Li 179.9802 2_545 . 2_655 N Li Li S 54.481(11) 2_545 . 1_555 N Li Li S 125.519(11) 2_545 . 1_655 N Li Li S 54.481(11) 2_545 . -101_434 N Li Li S 125.519(11) 2_545 . -101_444 N Li Li Li 179.972 2_555 . 2_645 N Li Li Li 90.0 2_555 . 2_655 N Li Li S 54.481(11) 2_555 . 1_555 N Li Li S 125.519(11) 2_555 . 1_655 N Li Li S 125.519(11) 2_555 . -101_434 N Li Li S 54.481(11) 2_555 . -101_444 N Li Li Li 90.0 2_645 . 2_655 N Li Li S 125.519(11) 2_645 . 1_555 N Li Li S 54.481(11) 2_645 . 1_655 N Li Li S 54.481(11) 2_645 . -101_434 N Li Li S 125.519(11) 2_645 . -101_444 N Li Li S 125.519(11) 2_655 . 1_555 N Li Li S 54.481(11) 2_655 . 1_655 N Li Li S 125.519(11) 2_655 . -101_434 N Li Li S 54.481(11) 2_655 . -101_444 N S Li S 110.49(5) 1_555 . 1_655 N S Li S 108.963(23) 1_555 . -101_434 N S Li S 108.963(23) 1_555 . -101_444 N S Li S 108.963(23) 1_655 . -101_434 N S Li S 108.963(23) 1_655 . -101_444 N S Li S 110.49(5) -101_434 . -101_444 N SR S SR 78.860(16) 1_445 . 1_455 N SR S SR 78.860(16) 1_445 . 1_545 N SR S SR 127.85(4) 1_445 . 1_555 N SR S Li 74.260(7) 1_445 . 1_455 N SR S Li 140.570(8) 1_445 . 1_555 N SR S Li 74.260(7) 1_445 . 2_545 N SR S Li 140.570(8) 1_445 . 2_555 N SR S SR 127.85(4) 1_455 . 1_545 N SR S SR 78.860(16) 1_455 . 1_555 N SR S Li 74.260(7) 1_455 . 1_455 N SR S Li 140.570(8) 1_455 . 1_555 N SR S Li 140.570(8) 1_455 . 2_545 N SR S Li 74.260(7) 1_455 . 2_555 N SR S SR 78.860(16) 1_545 . 1_555 N SR S Li 140.570(8) 1_545 . 1_455 N SR S Li 74.260(7) 1_545 . 1_555 N SR S Li 74.260(7) 1_545 . 2_545 N SR S Li 140.570(8) 1_545 . 2_555 N SR S Li 140.570(8) 1_555 . 1_455 N SR S Li 74.260(7) 1_555 . 1_555 N SR S Li 140.570(8) 1_555 . 2_545 N SR S Li 74.260(7) 1_555 . 2_555 N Li S Li 110.49(5) 1_455 . 1_555 N Li S Li 71.037(23) 1_455 . 2_545 N Li S Li 71.037(23) 1_455 . 2_555 N Li S Li 71.037(23) 1_555 . 2_545 N Li S Li 71.037(23) 1_555 . 2_555 N Li S Li 110.49(5) 2_545 . 2_555 N # Information for phase 2 data_OJR181_1LI_phase_2 _database_code_depnum_ccdc_archive 'CCDC 604754' _pd_block_id 2006-04-06T16:45|OJR181_1LI_phase2|Simon_Clarke|| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2006-04-06T16:45|OJR181_1LI_H_01|Simon_Clarke|POLARIS 2006-04-06T16:45|OJR181_1LI_H_02|Simon_Clarke|POLARIS 2006-04-06T16:45|OJR181_1LI_H_03|Simon_Clarke|POLARIS # 8. Phase information from GSAS _pd_phase_name Cu _cell_length_a 3.61696(6) _cell_length_b 3.61696 _cell_length_c 3.61696 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 47.3180(20) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M Fm-3m 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,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 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,+y+1/2,-z+1/2 105 -z,+x+1/2,+y+1/2 106 +y,-z+1/2,+x+1/2 107 -z,+x+1/2,-y+1/2 108 -y,-z+1/2,+x+1/2 109 +y,-z+1/2,-x+1/2 110 -x,+y+1/2,-z+1/2 111 -z,-x+1/2,+y+1/2 112 +x,-y+1/2,-z+1/2 113 +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,+x+1/2,-z+1/2 117 -z,+y+1/2,+x+1/2 118 +x,-z+1/2,+y+1/2 119 -z,+y+1/2,-x+1/2 120 -x,-z+1/2,+y+1/2 121 +x,-z+1/2,-y+1/2 122 -y,+x+1/2,-z+1/2 123 -z,-y+1/2,+x+1/2 124 +y,-x+1/2,-z+1/2 -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,-y+1/2,+z+1/2 -105 +z,-x+1/2,-y+1/2 -106 -y,+z+1/2,-x+1/2 -107 +z,-x+1/2,+y+1/2 -108 +y,+z+1/2,-x+1/2 -109 -y,+z+1/2,+x+1/2 -110 +x,-y+1/2,+z+1/2 -111 +z,+x+1/2,-y+1/2 -112 -x,+y+1/2,+z+1/2 -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,-x+1/2,+z+1/2 -117 +z,-y+1/2,-x+1/2 -118 -x,+z+1/2,-y+1/2 -119 +z,-y+1/2,+x+1/2 -120 +x,+z+1/2,-y+1/2 -121 -x,+z+1/2,+y+1/2 -122 +y,-x+1/2,+z+1/2 -123 +z,+y+1/2,-x+1/2 -124 -y,+x+1/2,+z+1/2 201 +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+1/2,+y,-z+1/2 205 -z+1/2,+x,+y+1/2 206 +y+1/2,-z,+x+1/2 207 -z+1/2,+x,-y+1/2 208 -y+1/2,-z,+x+1/2 209 +y+1/2,-z,-x+1/2 210 -x+1/2,+y,-z+1/2 211 -z+1/2,-x,+y+1/2 212 +x+1/2,-y,-z+1/2 213 +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+1/2,+x,-z+1/2 217 -z+1/2,+y,+x+1/2 218 +x+1/2,-z,+y+1/2 219 -z+1/2,+y,-x+1/2 220 -x+1/2,-z,+y+1/2 221 +x+1/2,-z,-y+1/2 222 -y+1/2,+x,-z+1/2 223 -z+1/2,-y,+x+1/2 224 +y+1/2,-x,-z+1/2 -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+1/2,-y,+z+1/2 -205 +z+1/2,-x,-y+1/2 -206 -y+1/2,+z,-x+1/2 -207 +z+1/2,-x,+y+1/2 -208 +y+1/2,+z,-x+1/2 -209 -y+1/2,+z,+x+1/2 -210 +x+1/2,-y,+z+1/2 -211 +z+1/2,+x,-y+1/2 -212 -x+1/2,+y,+z+1/2 -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+1/2,-x,+z+1/2 -217 +z+1/2,-y,-x+1/2 -218 -x+1/2,+z,-y+1/2 -219 +z+1/2,-y,+x+1/2 -220 +x+1/2,+z,-y+1/2 -221 -x+1/2,+z,+y+1/2 -222 +y+1/2,-x,+z+1/2 -223 +z+1/2,+y,-x+1/2 -224 -y+1/2,+x,+z+1/2 301 +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+1/2,+y+1/2,-z 305 -z+1/2,+x+1/2,+y 306 +y+1/2,-z+1/2,+x 307 -z+1/2,+x+1/2,-y 308 -y+1/2,-z+1/2,+x 309 +y+1/2,-z+1/2,-x 310 -x+1/2,+y+1/2,-z 311 -z+1/2,-x+1/2,+y 312 +x+1/2,-y+1/2,-z 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+1/2,+x+1/2,-z 317 -z+1/2,+y+1/2,+x 318 +x+1/2,-z+1/2,+y 319 -z+1/2,+y+1/2,-x 320 -x+1/2,-z+1/2,+y 321 +x+1/2,-z+1/2,-y 322 -y+1/2,+x+1/2,-z 323 -z+1/2,-y+1/2,+x 324 +y+1/2,-x+1/2,-z -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+1/2,-y+1/2,+z -305 +z+1/2,-x+1/2,-y -306 -y+1/2,+z+1/2,-x -307 +z+1/2,-x+1/2,+y -308 +y+1/2,+z+1/2,-x -309 -y+1/2,+z+1/2,+x -310 +x+1/2,-y+1/2,+z -311 +z+1/2,+x+1/2,-y -312 -x+1/2,+y+1/2,+z -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+1/2,-x+1/2,+z -317 +z+1/2,-y+1/2,-x -318 -x+1/2,+z+1/2,-y -319 +z+1/2,-y+1/2,+x -320 +x+1/2,+z+1/2,-y -321 -x+1/2,+z+1/2,+y -322 +y+1/2,-x+1/2,+z -323 +z+1/2,+y+1/2,-x -324 -y+1/2,+x+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 Cu CU1 0.0 0.0 0.0 1.0 Uiso 0.00567(6) 4 loop_ _atom_type_symbol _atom_type_number_in_cell Cu 4.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum Cu _chemical_formula_weight 63.55 _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 3 data_OJR181_1LI_phase_3 _database_code_depnum_ccdc_archive 'CCDC 604755' _pd_block_id 2006-04-06T16:45|OJR181_1LI_phase3|Simon_Clarke|| # Histograms for phase 3 loop_ _pd_block_diffractogram_id 2006-04-06T16:45|OJR181_1LI_H_01|Simon_Clarke|POLARIS 2006-04-06T16:45|OJR181_1LI_H_02|Simon_Clarke|POLARIS 2006-04-06T16:45|OJR181_1LI_H_03|Simon_Clarke|POLARIS # 8. Phase information from GSAS _pd_phase_name SrS _cell_length_a 6.0190(7) _cell_length_b 6.019 _cell_length_c 6.019 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 218.05(8) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M Fm-3m 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,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 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,+y+1/2,-z+1/2 105 -z,+x+1/2,+y+1/2 106 +y,-z+1/2,+x+1/2 107 -z,+x+1/2,-y+1/2 108 -y,-z+1/2,+x+1/2 109 +y,-z+1/2,-x+1/2 110 -x,+y+1/2,-z+1/2 111 -z,-x+1/2,+y+1/2 112 +x,-y+1/2,-z+1/2 113 +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,+x+1/2,-z+1/2 117 -z,+y+1/2,+x+1/2 118 +x,-z+1/2,+y+1/2 119 -z,+y+1/2,-x+1/2 120 -x,-z+1/2,+y+1/2 121 +x,-z+1/2,-y+1/2 122 -y,+x+1/2,-z+1/2 123 -z,-y+1/2,+x+1/2 124 +y,-x+1/2,-z+1/2 -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,-y+1/2,+z+1/2 -105 +z,-x+1/2,-y+1/2 -106 -y,+z+1/2,-x+1/2 -107 +z,-x+1/2,+y+1/2 -108 +y,+z+1/2,-x+1/2 -109 -y,+z+1/2,+x+1/2 -110 +x,-y+1/2,+z+1/2 -111 +z,+x+1/2,-y+1/2 -112 -x,+y+1/2,+z+1/2 -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,-x+1/2,+z+1/2 -117 +z,-y+1/2,-x+1/2 -118 -x,+z+1/2,-y+1/2 -119 +z,-y+1/2,+x+1/2 -120 +x,+z+1/2,-y+1/2 -121 -x,+z+1/2,+y+1/2 -122 +y,-x+1/2,+z+1/2 -123 +z,+y+1/2,-x+1/2 -124 -y,+x+1/2,+z+1/2 201 +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+1/2,+y,-z+1/2 205 -z+1/2,+x,+y+1/2 206 +y+1/2,-z,+x+1/2 207 -z+1/2,+x,-y+1/2 208 -y+1/2,-z,+x+1/2 209 +y+1/2,-z,-x+1/2 210 -x+1/2,+y,-z+1/2 211 -z+1/2,-x,+y+1/2 212 +x+1/2,-y,-z+1/2 213 +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+1/2,+x,-z+1/2 217 -z+1/2,+y,+x+1/2 218 +x+1/2,-z,+y+1/2 219 -z+1/2,+y,-x+1/2 220 -x+1/2,-z,+y+1/2 221 +x+1/2,-z,-y+1/2 222 -y+1/2,+x,-z+1/2 223 -z+1/2,-y,+x+1/2 224 +y+1/2,-x,-z+1/2 -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+1/2,-y,+z+1/2 -205 +z+1/2,-x,-y+1/2 -206 -y+1/2,+z,-x+1/2 -207 +z+1/2,-x,+y+1/2 -208 +y+1/2,+z,-x+1/2 -209 -y+1/2,+z,+x+1/2 -210 +x+1/2,-y,+z+1/2 -211 +z+1/2,+x,-y+1/2 -212 -x+1/2,+y,+z+1/2 -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+1/2,-x,+z+1/2 -217 +z+1/2,-y,-x+1/2 -218 -x+1/2,+z,-y+1/2 -219 +z+1/2,-y,+x+1/2 -220 +x+1/2,+z,-y+1/2 -221 -x+1/2,+z,+y+1/2 -222 +y+1/2,-x,+z+1/2 -223 +z+1/2,+y,-x+1/2 -224 -y+1/2,+x,+z+1/2 301 +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+1/2,+y+1/2,-z 305 -z+1/2,+x+1/2,+y 306 +y+1/2,-z+1/2,+x 307 -z+1/2,+x+1/2,-y 308 -y+1/2,-z+1/2,+x 309 +y+1/2,-z+1/2,-x 310 -x+1/2,+y+1/2,-z 311 -z+1/2,-x+1/2,+y 312 +x+1/2,-y+1/2,-z 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+1/2,+x+1/2,-z 317 -z+1/2,+y+1/2,+x 318 +x+1/2,-z+1/2,+y 319 -z+1/2,+y+1/2,-x 320 -x+1/2,-z+1/2,+y 321 +x+1/2,-z+1/2,-y 322 -y+1/2,+x+1/2,-z 323 -z+1/2,-y+1/2,+x 324 +y+1/2,-x+1/2,-z -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+1/2,-y+1/2,+z -305 +z+1/2,-x+1/2,-y -306 -y+1/2,+z+1/2,-x -307 +z+1/2,-x+1/2,+y -308 +y+1/2,+z+1/2,-x -309 -y+1/2,+z+1/2,+x -310 +x+1/2,-y+1/2,+z -311 +z+1/2,+x+1/2,-y -312 -x+1/2,+y+1/2,+z -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+1/2,-x+1/2,+z -317 +z+1/2,-y+1/2,-x -318 -x+1/2,+z+1/2,-y -319 +z+1/2,-y+1/2,+x -320 +x+1/2,+z+1/2,-y -321 -x+1/2,+z+1/2,+y -322 +y+1/2,-x+1/2,+z -323 +z+1/2,+y+1/2,-x -324 -y+1/2,+x+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 Sr SR1 0.0 0.0 0.0 1.0 Uiso 0.01 4 S S2 0.5 0.5 0.5 1.0 Uiso 0.01 4 loop_ _atom_type_symbol _atom_type_number_in_cell Sr 4.0 S_ 4.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'S Sr' _chemical_formula_weight 119.68 _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 4 data_OJR181_1LI_phase_4 _database_code_depnum_ccdc_archive 'CCDC 604756' _pd_block_id 2006-04-06T16:45|OJR181_1LI_phase4|Simon_Clarke|| # Histograms for phase 4 loop_ _pd_block_diffractogram_id 2006-04-06T16:45|OJR181_1LI_H_01|Simon_Clarke|POLARIS 2006-04-06T16:45|OJR181_1LI_H_02|Simon_Clarke|POLARIS 2006-04-06T16:45|OJR181_1LI_H_03|Simon_Clarke|POLARIS # 8. Phase information from GSAS _pd_phase_name SrO _cell_length_a 5.1326(7) _cell_length_b 5.1326 _cell_length_c 5.1326 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 135.21(6) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M Fm-3m 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,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 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,+y+1/2,-z+1/2 105 -z,+x+1/2,+y+1/2 106 +y,-z+1/2,+x+1/2 107 -z,+x+1/2,-y+1/2 108 -y,-z+1/2,+x+1/2 109 +y,-z+1/2,-x+1/2 110 -x,+y+1/2,-z+1/2 111 -z,-x+1/2,+y+1/2 112 +x,-y+1/2,-z+1/2 113 +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,+x+1/2,-z+1/2 117 -z,+y+1/2,+x+1/2 118 +x,-z+1/2,+y+1/2 119 -z,+y+1/2,-x+1/2 120 -x,-z+1/2,+y+1/2 121 +x,-z+1/2,-y+1/2 122 -y,+x+1/2,-z+1/2 123 -z,-y+1/2,+x+1/2 124 +y,-x+1/2,-z+1/2 -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,-y+1/2,+z+1/2 -105 +z,-x+1/2,-y+1/2 -106 -y,+z+1/2,-x+1/2 -107 +z,-x+1/2,+y+1/2 -108 +y,+z+1/2,-x+1/2 -109 -y,+z+1/2,+x+1/2 -110 +x,-y+1/2,+z+1/2 -111 +z,+x+1/2,-y+1/2 -112 -x,+y+1/2,+z+1/2 -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,-x+1/2,+z+1/2 -117 +z,-y+1/2,-x+1/2 -118 -x,+z+1/2,-y+1/2 -119 +z,-y+1/2,+x+1/2 -120 +x,+z+1/2,-y+1/2 -121 -x,+z+1/2,+y+1/2 -122 +y,-x+1/2,+z+1/2 -123 +z,+y+1/2,-x+1/2 -124 -y,+x+1/2,+z+1/2 201 +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+1/2,+y,-z+1/2 205 -z+1/2,+x,+y+1/2 206 +y+1/2,-z,+x+1/2 207 -z+1/2,+x,-y+1/2 208 -y+1/2,-z,+x+1/2 209 +y+1/2,-z,-x+1/2 210 -x+1/2,+y,-z+1/2 211 -z+1/2,-x,+y+1/2 212 +x+1/2,-y,-z+1/2 213 +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+1/2,+x,-z+1/2 217 -z+1/2,+y,+x+1/2 218 +x+1/2,-z,+y+1/2 219 -z+1/2,+y,-x+1/2 220 -x+1/2,-z,+y+1/2 221 +x+1/2,-z,-y+1/2 222 -y+1/2,+x,-z+1/2 223 -z+1/2,-y,+x+1/2 224 +y+1/2,-x,-z+1/2 -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+1/2,-y,+z+1/2 -205 +z+1/2,-x,-y+1/2 -206 -y+1/2,+z,-x+1/2 -207 +z+1/2,-x,+y+1/2 -208 +y+1/2,+z,-x+1/2 -209 -y+1/2,+z,+x+1/2 -210 +x+1/2,-y,+z+1/2 -211 +z+1/2,+x,-y+1/2 -212 -x+1/2,+y,+z+1/2 -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+1/2,-x,+z+1/2 -217 +z+1/2,-y,-x+1/2 -218 -x+1/2,+z,-y+1/2 -219 +z+1/2,-y,+x+1/2 -220 +x+1/2,+z,-y+1/2 -221 -x+1/2,+z,+y+1/2 -222 +y+1/2,-x,+z+1/2 -223 +z+1/2,+y,-x+1/2 -224 -y+1/2,+x,+z+1/2 301 +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+1/2,+y+1/2,-z 305 -z+1/2,+x+1/2,+y 306 +y+1/2,-z+1/2,+x 307 -z+1/2,+x+1/2,-y 308 -y+1/2,-z+1/2,+x 309 +y+1/2,-z+1/2,-x 310 -x+1/2,+y+1/2,-z 311 -z+1/2,-x+1/2,+y 312 +x+1/2,-y+1/2,-z 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+1/2,+x+1/2,-z 317 -z+1/2,+y+1/2,+x 318 +x+1/2,-z+1/2,+y 319 -z+1/2,+y+1/2,-x 320 -x+1/2,-z+1/2,+y 321 +x+1/2,-z+1/2,-y 322 -y+1/2,+x+1/2,-z 323 -z+1/2,-y+1/2,+x 324 +y+1/2,-x+1/2,-z -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+1/2,-y+1/2,+z -305 +z+1/2,-x+1/2,-y -306 -y+1/2,+z+1/2,-x -307 +z+1/2,-x+1/2,+y -308 +y+1/2,+z+1/2,-x -309 -y+1/2,+z+1/2,+x -310 +x+1/2,-y+1/2,+z -311 +z+1/2,+x+1/2,-y -312 -x+1/2,+y+1/2,+z -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+1/2,-x+1/2,+z -317 +z+1/2,-y+1/2,-x -318 -x+1/2,+z+1/2,-y -319 +z+1/2,-y+1/2,+x -320 +x+1/2,+z+1/2,-y -321 -x+1/2,+z+1/2,+y -322 +y+1/2,-x+1/2,+z -323 +z+1/2,+y+1/2,-x -324 -y+1/2,+x+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 Sr SR1 0.5 0.5 0.5 1.0 Uiso 0.005 4 O O2 0.0 0.0 0.0 1.0 Uiso 0.005 4 loop_ _atom_type_symbol _atom_type_number_in_cell Sr 4.0 O_ 4.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'O Sr' _chemical_formula_weight 103.62 _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 5 data_OJR181_1LI_phase_5 _database_code_depnum_ccdc_archive 'CCDC 604757' _pd_block_id 2006-04-06T16:45|OJR181_1LI_phase5|Simon_Clarke|| # Histograms for phase 5 loop_ _pd_block_diffractogram_id 2006-04-06T16:45|OJR181_1LI_H_01|Simon_Clarke|POLARIS 2006-04-06T16:45|OJR181_1LI_H_02|Simon_Clarke|POLARIS 2006-04-06T16:45|OJR181_1LI_H_03|Simon_Clarke|POLARIS # 8. Phase information from GSAS _pd_phase_name V _cell_length_a 3.0260(5) _cell_length_b 3.026 _cell_length_c 3.026 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 27.708(14) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'I m 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,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 101 +x+1/2,+y+1/2,+z+1/2 102 +z+1/2,+x+1/2,+y+1/2 103 +y+1/2,+z+1/2,+x+1/2 104 +x+1/2,+y+1/2,-z+1/2 105 -z+1/2,+x+1/2,+y+1/2 106 +y+1/2,-z+1/2,+x+1/2 107 -z+1/2,+x+1/2,-y+1/2 108 -y+1/2,-z+1/2,+x+1/2 109 +y+1/2,-z+1/2,-x+1/2 110 -x+1/2,+y+1/2,-z+1/2 111 -z+1/2,-x+1/2,+y+1/2 112 +x+1/2,-y+1/2,-z+1/2 113 +y+1/2,+x+1/2,+z+1/2 114 +z+1/2,+y+1/2,+x+1/2 115 +x+1/2,+z+1/2,+y+1/2 116 +y+1/2,+x+1/2,-z+1/2 117 -z+1/2,+y+1/2,+x+1/2 118 +x+1/2,-z+1/2,+y+1/2 119 -z+1/2,+y+1/2,-x+1/2 120 -x+1/2,-z+1/2,+y+1/2 121 +x+1/2,-z+1/2,-y+1/2 122 -y+1/2,+x+1/2,-z+1/2 123 -z+1/2,-y+1/2,+x+1/2 124 +y+1/2,-x+1/2,-z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 -z+1/2,-x+1/2,-y+1/2 -103 -y+1/2,-z+1/2,-x+1/2 -104 -x+1/2,-y+1/2,+z+1/2 -105 +z+1/2,-x+1/2,-y+1/2 -106 -y+1/2,+z+1/2,-x+1/2 -107 +z+1/2,-x+1/2,+y+1/2 -108 +y+1/2,+z+1/2,-x+1/2 -109 -y+1/2,+z+1/2,+x+1/2 -110 +x+1/2,-y+1/2,+z+1/2 -111 +z+1/2,+x+1/2,-y+1/2 -112 -x+1/2,+y+1/2,+z+1/2 -113 -y+1/2,-x+1/2,-z+1/2 -114 -z+1/2,-y+1/2,-x+1/2 -115 -x+1/2,-z+1/2,-y+1/2 -116 -y+1/2,-x+1/2,+z+1/2 -117 +z+1/2,-y+1/2,-x+1/2 -118 -x+1/2,+z+1/2,-y+1/2 -119 +z+1/2,-y+1/2,+x+1/2 -120 +x+1/2,+z+1/2,-y+1/2 -121 -x+1/2,+z+1/2,+y+1/2 -122 +y+1/2,-x+1/2,+z+1/2 -123 +z+1/2,+y+1/2,-x+1/2 -124 -y+1/2,+x+1/2,+z+1/2 # 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 V V1 0.0 0.0 0.0 1.0 Uiso 0.01 2 loop_ _atom_type_symbol _atom_type_number_in_cell V_ 2.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum V _chemical_formula_weight 50.94 _cell_formula_units_Z 2 # Powder diffraction data for histogram 1 #data_OJR181_1LI_p_01 #_pd_block_id #2006-04-06T16:45|OJR181_1LI_H_01|Simon_Clarke|POLARIS # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_pref_orient_corr #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2006-04-06T16:45|OJR181_1LI_phase1|Simon_Clarke|| 46.4 #; March-Dollase #AXIS 1 Ratio= 1.07085 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3894 #2 (bet-0) = 0.054232 #3 (bet-1) = 0.195906 #4 (sig-0) = 0.0 #5 (sig-1) = 100.1 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 13.52 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.134 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.003 #20(L13) = -0.013 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #2 2006-04-06T16:45|OJR181_1LI_phase2|Simon_Clarke|| 9.610(30) #; March-Dollase #AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3894 #2 (bet-0) = 0.054232 #3 (bet-1) = 0.195906 #4 (sig-0) = 10.3 #5 (sig-1) = 10.0 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 40.09 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = -0.942 #20(L13) = -0.104 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #3 2006-04-06T16:45|OJR181_1LI_phase3|Simon_Clarke|| 0.970(20) #; March-Dollase #AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3894 #2 (bet-0) = 0.054232 #3 (bet-1) = 0.195906 #4 (sig-0) = 10.3 #5 (sig-1) = 113.5 #6 (sig-2) = 1.0 #7 (gam-0) = 0.00 #8 (gam-1) = 21.50 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #4 2006-04-06T16:45|OJR181_1LI_phase4|Simon_Clarke|| 0.210(10) #; March-Dollase #AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3894 #2 (bet-0) = 0.054232 #3 (bet-1) = 0.195906 #4 (sig-0) = 10.3 #5 (sig-1) = 100.0 #6 (sig-2) = 1.0 #7 (gam-0) = 0.00 #8 (gam-1) = 10.00 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0010 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00100 #5 2006-04-06T16:45|OJR181_1LI_phase5|Simon_Clarke|| 42.8(12) #; March-Dollase #AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3894 #2 (bet-0) = 0.054232 #3 (bet-1) = 0.195906 #4 (sig-0) = 10.3 #5 (sig-1) = 100.0 #6 (sig-2) = 1.0 #7 (gam-0) = 0.00 #8 (gam-1) = 1.79 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0010 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00100 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #Sr 0.7020 International_Tables_Vol_C #Mn -0.3730 International_Tables_Vol_C #O 0.5803 International_Tables_Vol_C #Li -0.1900 International_Tables_Vol_C #S 0.2847 International_Tables_Vol_C #Cu 0.7718 International_Tables_Vol_C #V -0.0382 International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0205 #_pd_proc_ls_prof_wR_factor 0.0249 #_pd_proc_ls_prof_wR_expected 0.0186 #_refine_ls_R_Fsqd_factor 0.03044 _pd_proc_ls_background_function ; GSAS Background function number 1 with 24 terms. Shifted Chebyshev function of 1st kind 1: 1668.67 2: 2853.23 3: 1649.04 4: 120.909 5: -1230.36 6: -2059.04 7: -2256.87 8: -1953.35 9: -1388.12 10: -800.233 11: -342.601 12: -66.0140 13: 52.2147 14: 70.4451 15: 49.3234 16: 28.3758 17: 23.7357 18: 32.0630 19: 40.3446 20: 40.4690 21: 31.6649 22: 18.5413 23: 7.78314 24: 1.94792 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 0.14491 Correction is refined. ; _exptl_absorpt_correction_T_min 0.52337 _exptl_absorpt_correction_T_max 0.92967 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_info_datetime 2006-04-06T16:45:53 _pd_calc_method 'Rietveld Refinement' _pd_meas_2theta_fixed 35.00 _pd_meas_number_of_points 5368 _pd_proc_number_of_points 5368 _reflns_number_total 442 _reflns_limit_h_min 0 _reflns_limit_h_max 11 _reflns_limit_k_min 0 _reflns_limit_k_max 8 _reflns_limit_l_min 0 _reflns_limit_l_max 34 _reflns_d_resolution_high 0.558 _reflns_d_resolution_low 4.468 # Powder diffraction data for histogram 2 #data_OJR181_1LI_p_02 #_pd_block_id #2006-04-06T16:45|OJR181_1LI_H_02|Simon_Clarke|POLARIS # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_pref_orient_corr #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2006-04-06T16:45|OJR181_1LI_phase1|Simon_Clarke|| 46.4 #; March-Dollase #AXIS 1 Ratio= 1.05550 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 1.0000 #2 (bet-0) = 0.066843 #3 (bet-1) = 0.006250 #4 (sig-0) = 0.0 #5 (sig-1) = 119.1 #6 (sig-2) = 0.0 #7 (gam-0) = 4.25 #8 (gam-1) = 28.36 #9 (gam-2) = 1.68 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.059 #20(L13) = -0.083 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #2 2006-04-06T16:45|OJR181_1LI_phase2|Simon_Clarke|| 9.610(30) #; March-Dollase #AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 1.0000 #2 (bet-0) = 0.066897 #3 (bet-1) = 0.003320 #4 (sig-0) = 2.8 #5 (sig-1) = 10.0 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 84.16 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = -2.537 #20(L13) = -0.951 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #3 2006-04-06T16:45|OJR181_1LI_phase3|Simon_Clarke|| 0.970(20) #; March-Dollase #AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 1.0000 #2 (bet-0) = 0.066897 #3 (bet-1) = 0.003320 #4 (sig-0) = 2.8 #5 (sig-1) = 186.5 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 9.04 #9 (gam-2) = 0.76 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #4 2006-04-06T16:45|OJR181_1LI_phase4|Simon_Clarke|| 0.210(10) #; March-Dollase #AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 1.0000 #2 (bet-0) = 0.066897 #3 (bet-1) = 0.003320 #4 (sig-0) = 2.8 #5 (sig-1) = 100.0 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 10.00 #9 (gam-2) = 0.76 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0010 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00100 #5 2006-04-06T16:45|OJR181_1LI_phase5|Simon_Clarke|| 42.8(12) #; March-Dollase #AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 1.0000 #2 (bet-0) = 0.066897 #3 (bet-1) = 0.003320 #4 (sig-0) = 2.8 #5 (sig-1) = 100.0 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 1.91 #9 (gam-2) = 0.76 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0010 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00100 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #Sr 0.7020 International_Tables_Vol_C #Mn -0.3730 International_Tables_Vol_C #O 0.5803 International_Tables_Vol_C #Li -0.1900 International_Tables_Vol_C #S 0.2847 International_Tables_Vol_C #Cu 0.7718 International_Tables_Vol_C #V -0.0382 International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0265 #_pd_proc_ls_prof_wR_factor 0.0158 #_pd_proc_ls_prof_wR_expected 0.0065 #_refine_ls_R_Fsqd_factor 0.02245 #_pd_proc_ls_background_function #; GSAS Background function number 1 with 24 terms. #Shifted Chebyshev function of 1st kind #1: 11.5896 2: -2.48167 3: 0.693684 4: -1.15835 #5: 0.622030 6: 0.253658 7: 0.102630 8: -0.302662 #9: 3.972160E-0210: 0.346130 11: 4.120660E-0212: -0.318383 #13: -1.715290E-0214: 0.160096 15: 0.132180 16: 3.368500E-02 #17: -4.686660E-0218: -1.474880E-0219: 0.197381 20: 2.909520E-02 #21: -2.006890E-0222: 9.067920E-0223: -3.070560E-0224: 0.212496 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #Debye-Scherrer absorption correction #Term (= MU.r/wave) = 0.13402 #Correction is refined. #; #_exptl_absorpt_correction_T_min 0.35641 #_exptl_absorpt_correction_T_max 0.82762 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2006-04-06T16:45:53 #_pd_calc_method 'Rietveld Refinement' #_pd_meas_2theta_fixed 145.00 #_pd_meas_number_of_points 5566 #_pd_proc_number_of_points 5566 #_reflns_number_total 627 #_reflns_limit_h_min 0 #_reflns_limit_h_max 12 #_reflns_limit_k_min 0 #_reflns_limit_k_max 8 #_reflns_limit_l_min 0 #_reflns_limit_l_max 38 #_reflns_d_resolution_high 0.487 #_reflns_d_resolution_low 3.009 # Powder diffraction data for histogram 3 #data_OJR181_1LI_p_03 #_pd_block_id #2006-04-06T16:45|OJR181_1LI_H_03|Simon_Clarke|POLARIS # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_pref_orient_corr #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2006-04-06T16:45|OJR181_1LI_phase1|Simon_Clarke|| 46.4 #; March-Dollase #AXIS 1 Ratio= 1.04926 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.2552 #2 (bet-0) = 0.046959 #3 (bet-1) = 0.010461 #4 (sig-0) = 0.0 #5 (sig-1) = 80.4 #6 (sig-2) = 0.7 #7 (gam-0) = 0.00 #8 (gam-1) = 31.88 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = -0.010 #20(L13) = -0.063 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #2 2006-04-06T16:45|OJR181_1LI_phase2|Simon_Clarke|| 9.610(30) #; March-Dollase #AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.2775 #2 (bet-0) = 0.051657 #3 (bet-1) = 0.008265 #4 (sig-0) = 0.0 #5 (sig-1) = 10.0 #6 (sig-2) = 0.0 #7 (gam-0) = 0.89 #8 (gam-1) = 72.01 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = -2.028 #20(L13) = -0.644 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #3 2006-04-06T16:45|OJR181_1LI_phase3|Simon_Clarke|| 0.970(20) #; March-Dollase #AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.2775 #2 (bet-0) = 0.051657 #3 (bet-1) = 0.008265 #4 (sig-0) = 0.0 #5 (sig-1) = 39.3 #6 (sig-2) = 1.8 #7 (gam-0) = 0.89 #8 (gam-1) = 20.14 #9 (gam-2) = 0.50 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #4 2006-04-06T16:45|OJR181_1LI_phase4|Simon_Clarke|| 0.210(10) #; March-Dollase #AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.2775 #2 (bet-0) = 0.051657 #3 (bet-1) = 0.008265 #4 (sig-0) = 0.0 #5 (sig-1) = 100.0 #6 (sig-2) = 1.8 #7 (gam-0) = 0.89 #8 (gam-1) = 10.00 #9 (gam-2) = 0.50 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0010 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00100 #5 2006-04-06T16:45|OJR181_1LI_phase5|Simon_Clarke|| 42.8(12) #; March-Dollase #AXIS 1 Ratio= 1.00000 h= 0.000 k= 0.000 l= 1.000 #; #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.2775 #2 (bet-0) = 0.051657 #3 (bet-1) = 0.008265 #4 (sig-0) = 0.0 #5 (sig-1) = 100.0 #6 (sig-2) = 1.8 #7 (gam-0) = 0.89 #8 (gam-1) = 3.74 #9 (gam-2) = 0.50 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0010 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00100 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #Sr 0.7020 International_Tables_Vol_C #Mn -0.3730 International_Tables_Vol_C #O 0.5803 International_Tables_Vol_C #Li -0.1900 International_Tables_Vol_C #S 0.2847 International_Tables_Vol_C #Cu 0.7718 International_Tables_Vol_C #V -0.0382 International_Tables_Vol_C _diffrn_radiation_probe neutron _pd_proc_ls_prof_R_factor 0.0266 _pd_proc_ls_prof_wR_factor 0.0192 _pd_proc_ls_prof_wR_expected 0.0103 _refine_ls_R_Fsqd_factor 0.03845 #_pd_proc_ls_background_function #; GSAS Background function number 1 with 24 terms. #Shifted Chebyshev function of 1st kind #1: 6.27111 2: -1.79218 3: 0.627397 4: -0.562764 #5: 0.594231 6: -0.285366 7: -0.218873 8: 3.980930E-02 #9: 0.121403 10: -2.524960E-0211: -4.929500E-0212: 0.248560 #13: 0.130428 14: 1.383370E-0215: 0.165507 16: 0.158991 #17: -8.005280E-0218: -6.943320E-0219: 4.712230E-0320: -2.825140E-03 #21: -5.842360E-0222: -2.892440E-0223: 0.127314 24: 0.125043 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #Debye-Scherrer absorption correction #Term (= MU.r/wave) = 0.13108 #Correction is refined. #; #_exptl_absorpt_correction_T_min 0.33667 #_exptl_absorpt_correction_T_max 0.88399 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2006-04-06T16:45:53 #_pd_calc_method 'Rietveld Refinement' #_pd_meas_2theta_fixed 90.00 #_pd_meas_number_of_points 5525 #_pd_proc_number_of_points 5525 #_reflns_number_total 829 #_reflns_limit_h_min 0 #_reflns_limit_h_max 14 #_reflns_limit_k_min 0 #_reflns_limit_k_max 10 #_reflns_limit_l_min 0 #_reflns_limit_l_max 43 #_reflns_d_resolution_high 0.437 #_reflns_d_resolution_low 3.969 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #==END data_OJR161_2LI_publ _database_code_depnum_ccdc_archive 'CCDC 604758' _pd_block_id 2006-04-06T17:23|OJR161_2LI|Simon_Clarke|Overall #============================================================================== # 6. SAMPLE PREPARATION DATA _refine_ls_shift/su_max 0.02 _refine_ls_shift/su_mean 0.00 _computing_structure_refinement GSAS _refine_ls_number_parameters 105 _refine_ls_goodness_of_fit_all 1.35 _refine_ls_number_restraints 0 # Overall powder R-factors _pd_proc_ls_prof_R_factor 0.0301 _pd_proc_ls_prof_wR_factor 0.0170 _refine_ls_matrix_type full # pointers to the phase blocks loop_ _pd_phase_block_id 2006-04-06T17:23|OJR161_2LI_phase1|Simon_Clarke|| 2006-04-06T17:23|OJR161_2LI_phase2|Simon_Clarke|| 2006-04-06T17:23|OJR161_2LI_phase3|Simon_Clarke|| # pointers to the diffraction patterns loop_ _pd_block_diffractogram_id 2006-04-06T17:23|OJR161_2LI_H_01|Simon_Clarke|POLARIS_35_degrees 2006-04-06T17:23|OJR161_2LI_H_02|Simon_Clarke|POLARIS_145_degrees 2006-04-06T17:23|OJR161_2LI_H_03|Simon_Clarke|POLARIS_90_degrees # Information for phase 1 #data_OJR161_2LI_phase_1 #_pd_block_id #2006-04-06T17:23|OJR161_2LI_phase1|Simon_Clarke|| # Histograms for phase 1 #loop_ #_pd_block_diffractogram_id #2006-04-06T17:23|OJR161_2LI_H_01|Simon_Clarke|POLARIS_35_degrees #2006-04-06T17:23|OJR161_2LI_H_02|Simon_Clarke|POLARIS_145_degrees #2006-04-06T17:23|OJR161_2LI_H_03|Simon_Clarke|POLARIS_90_degrees #============================================================================== # 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA _chemical_name_systematic ; Strontium lithium manganese oxide sulfide ; #_cell_measurement_temperature 295K #============================================================================== # 8. Phase information from GSAS _pd_phase_name Sr2MnO2Li4.2S3 _cell_length_a 4.05416(9) _cell_length_b 4.05416 _cell_length_c 11.79624(34) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 193.885(11) _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4/m m m' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,+z 3 -x,-y,+z 4 +y,-x,+z 5 -x,+y,+z 6 -y,-x,+z 7 +x,-y,+z 8 +y,+x,+z -1 -x,-y,-z -2 +y,-x,-z -3 +x,+y,-z -4 -y,+x,-z -5 +x,-y,-z -6 +y,+x,-z -7 -x,+y,-z -8 -y,-x,-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 Mn MN1 0.0 0.0 0.0 1.0 Uani 0.01251 1 Sr SR2 0.5 0.5 0.14101(8) 1.0 Uani 0.00942 2 O O3 0.0 0.5 0.0 1.0 Uani 0.00964 2 S S4 0.5 0.5 0.5 1.0 Uani 0.01176 1 S S5 0.0 0.0 0.25738(20) 1.0 Uani 0.0129 2 Li LI6 0.0 0.5 0.38300(24) 0.904(7) Uani 0.02124 4 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 MN1 0.0019(4) 0.0 0.0 0.0019(4) 0.0 0.0338(13) SR2 0.00760(22) 0.0 0.0 0.00760(22) 0.0 0.0131(4) O3 0.0112(4) 0.0 0.0 0.0142(4) 0.0 0.0035(5) S4 0.0113(7) 0.0 0.0 0.0113(7) 0.0 0.0126(14) S5 0.0122(5) 0.0 0.0 0.0122(5) 0.0 0.0142(10) LI6 0.0104(14) 0.0 0.0 0.0198(16) 0.0 0.0335(16) loop_ _atom_type_symbol _atom_type_number_in_cell Mn 1.0 Sr 2.0 O_ 2.0 S_ 3.0 Li 3.616 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum 'Li3.62 Mn O2 S3 Sr2' _chemical_formula_weight 383.45 _cell_formula_units_Z 1 # 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 MN1 SR2 3.3144(5) . 1_445 N MN1 SR2 3.3144(5) . 1_455 N MN1 SR2 3.3144(5) . 1_545 N MN1 SR2 3.3144(5) . 1_555 N MN1 SR2 3.3144(5) . -1_555 N MN1 SR2 3.3144(5) . -1_565 N MN1 SR2 3.3144(5) . -1_655 N MN1 SR2 3.3144(5) . -1_665 N MN1 O3 2.02708(5) . 1_545 N MN1 O3 2.02708(5) . 1_555 N MN1 O3 2.02708(5) . 2_555 N MN1 O3 2.02708(5) . 2_655 N MN1 S5 3.0361(23) . 1_555 N MN1 S5 3.0361(23) . -1_555 N SR2 MN1 3.3144(5) . 1_555 N SR2 MN1 3.3144(5) . 1_565 N SR2 MN1 3.3144(5) . 1_655 N SR2 MN1 3.3144(5) . 1_665 N SR2 SR2 4.05416(9) . 1_455 N SR2 SR2 4.05416(9) . 1_545 N SR2 SR2 4.05416(9) . 1_565 N SR2 SR2 4.05416(9) . 1_655 N SR2 SR2 3.3269(18) . -1_665 N SR2 O3 2.6222(6) . 1_555 N SR2 O3 2.6222(6) . 1_655 N SR2 O3 2.6222(6) . 2_655 N SR2 O3 2.6222(6) . 2_665 N SR2 S5 3.1784(10) . 1_555 N SR2 S5 3.1784(10) . 1_565 N SR2 S5 3.1784(10) . 1_655 N SR2 S5 3.1784(10) . 1_665 N SR2 LI6 3.5010(23) . 1_555 N SR2 LI6 3.5010(23) . 1_655 N SR2 LI6 3.5010(23) . 2_655 N SR2 LI6 3.5010(23) . 2_665 N O3 MN1 2.02708(5) . 1_555 N O3 MN1 2.02708(5) . 1_565 N O3 SR2 2.6222(6) . 1_455 N O3 SR2 2.6222(6) . 1_555 N O3 SR2 2.6222(6) . -1_565 N O3 SR2 2.6222(6) . -1_665 N S4 LI6 2.4523(16) . 1_555 N S4 LI6 2.4523(16) . 1_655 N S4 LI6 2.4523(16) . 2_655 N S4 LI6 2.4523(16) . 2_665 N S4 LI6 2.4523(16) . -1_566 N S4 LI6 2.4523(16) . -1_666 N S4 LI6 2.4523(16) . -2_556 N S4 LI6 2.4523(16) . -2_566 N S5 MN1 3.0361(23) . 1_555 N S5 SR2 3.1784(10) . 1_445 N S5 SR2 3.1784(10) . 1_455 N S5 SR2 3.1784(10) . 1_545 N S5 SR2 3.1784(10) . 1_555 N S5 LI6 2.5110(17) . 1_545 N S5 LI6 2.5110(17) . 1_555 N S5 LI6 2.5110(17) . 2_555 N S5 LI6 2.5110(17) . 2_655 N LI6 SR2 3.5010(23) . 1_455 N LI6 SR2 3.5010(23) . 1_555 N LI6 S4 2.4523(16) . 1_455 N LI6 S4 2.4523(16) . 1_555 N LI6 S5 2.5110(17) . 1_555 N LI6 S5 2.5110(17) . 1_565 N LI6 LI6 2.86672(7) . 2_555 N LI6 LI6 2.86672(7) . 2_565 N LI6 LI6 2.86672(7) . 2_655 N LI6 LI6 2.86672(7) . 2_665 N LI6 LI6 2.760(6) . -1_566 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 SR2 MN1 SR2 75.411(12) 1_445 . 1_455 N SR2 MN1 SR2 75.411(12) 1_445 . 1_545 N SR2 MN1 SR2 119.751(27) 1_445 . 1_555 N SR2 MN1 SR2 60.250(27) 1_445 . -1_555 N SR2 MN1 SR2 104.589(12) 1_445 . -1_565 N SR2 MN1 SR2 104.589(12) 1_445 . -1_655 N SR2 MN1 SR2 180.0 1_445 . -1_665 N SR2 MN1 O3 52.295(6) 1_445 . 1_545 N SR2 MN1 O3 127.705(6) 1_445 . 1_555 N SR2 MN1 O3 52.295(6) 1_445 . 2_555 N SR2 MN1 O3 127.705(6) 1_445 . 2_655 N SR2 MN1 SR2 119.751(27) 1_455 . 1_545 N SR2 MN1 SR2 75.411(12) 1_455 . 1_555 N SR2 MN1 SR2 104.589(12) 1_455 . -1_555 N SR2 MN1 SR2 60.250(27) 1_455 . -1_565 N SR2 MN1 SR2 180.0 1_455 . -1_655 N SR2 MN1 SR2 104.589(12) 1_455 . -1_665 N SR2 MN1 O3 127.705(6) 1_455 . 1_545 N SR2 MN1 O3 52.295(6) 1_455 . 1_555 N SR2 MN1 O3 52.295(6) 1_455 . 2_555 N SR2 MN1 O3 127.705(6) 1_455 . 2_655 N SR2 MN1 SR2 75.411(12) 1_545 . 1_555 N SR2 MN1 SR2 104.589(12) 1_545 . -1_555 N SR2 MN1 SR2 180.0 1_545 . -1_565 N SR2 MN1 SR2 60.250(27) 1_545 . -1_655 N SR2 MN1 SR2 104.589(12) 1_545 . -1_665 N SR2 MN1 O3 52.295(6) 1_545 . 1_545 N SR2 MN1 O3 127.705(6) 1_545 . 1_555 N SR2 MN1 O3 127.705(6) 1_545 . 2_555 N SR2 MN1 O3 52.295(6) 1_545 . 2_655 N SR2 MN1 SR2 180.0 1_555 . -1_555 N SR2 MN1 SR2 104.589(12) 1_555 . -1_565 N SR2 MN1 SR2 104.589(12) 1_555 . -1_655 N SR2 MN1 SR2 60.250(27) 1_555 . -1_665 N SR2 MN1 O3 127.705(6) 1_555 . 1_545 N SR2 MN1 O3 52.295(6) 1_555 . 1_555 N SR2 MN1 O3 127.705(6) 1_555 . 2_555 N SR2 MN1 O3 52.295(6) 1_555 . 2_655 N SR2 MN1 SR2 75.411(12) -1_555 . -1_565 N SR2 MN1 SR2 75.411(12) -1_555 . -1_655 N SR2 MN1 SR2 119.751(27) -1_555 . -1_665 N SR2 MN1 O3 52.295(6) -1_555 . 1_545 N SR2 MN1 O3 127.705(6) -1_555 . 1_555 N SR2 MN1 O3 52.295(6) -1_555 . 2_555 N SR2 MN1 O3 127.705(6) -1_555 . 2_655 N SR2 MN1 SR2 119.751(27) -1_565 . -1_655 N SR2 MN1 SR2 75.411(12) -1_565 . -1_665 N SR2 MN1 O3 127.705(6) -1_565 . 1_545 N SR2 MN1 O3 52.295(6) -1_565 . 1_555 N SR2 MN1 O3 52.295(6) -1_565 . 2_555 N SR2 MN1 O3 127.705(6) -1_565 . 2_655 N SR2 MN1 SR2 75.411(12) -1_655 . -1_665 N SR2 MN1 O3 52.295(6) -1_655 . 1_545 N SR2 MN1 O3 127.705(6) -1_655 . 1_555 N SR2 MN1 O3 127.705(6) -1_655 . 2_555 N SR2 MN1 O3 52.295(6) -1_655 . 2_655 N SR2 MN1 O3 127.705(6) -1_665 . 1_545 N SR2 MN1 O3 52.295(6) -1_665 . 1_555 N SR2 MN1 O3 127.705(6) -1_665 . 2_555 N SR2 MN1 O3 52.295(6) -1_665 . 2_655 N O3 MN1 O3 180.0 1_545 . 1_555 N O3 MN1 O3 90.0 1_545 . 2_555 N O3 MN1 O3 90.0 1_545 . 2_655 N O3 MN1 O3 90.0 1_555 . 2_555 N O3 MN1 O3 90.0 1_555 . 2_655 N O3 MN1 O3 180.0 2_555 . 2_655 N MN1 SR2 MN1 75.411(12) 1_555 . 1_565 N MN1 SR2 MN1 75.411(12) 1_555 . 1_655 N MN1 SR2 MN1 119.751(27) 1_555 . 1_665 N MN1 SR2 SR2 52.295(6) 1_555 . 1_455 N MN1 SR2 SR2 52.295(6) 1_555 . 1_545 N MN1 SR2 SR2 127.705(6) 1_555 . 1_565 N MN1 SR2 SR2 127.705(6) 1_555 . 1_655 N MN1 SR2 SR2 59.875(14) 1_555 . -1_665 N MN1 SR2 O3 37.705(6) 1_555 . 1_555 N MN1 SR2 O3 98.883(23) 1_555 . 1_655 N MN1 SR2 O3 37.705(6) 1_555 . 2_655 N MN1 SR2 O3 98.883(23) 1_555 . 2_665 N MN1 SR2 S5 55.71(4) 1_555 . 1_555 N MN1 SR2 S5 102.518(17) 1_555 . 1_565 N MN1 SR2 S5 102.518(17) 1_555 . 1_655 N MN1 SR2 S5 175.46(5) 1_555 . 1_665 N MN1 SR2 LI6 93.158(22) 1_555 . 1_555 N MN1 SR2 LI6 139.757(15) 1_555 . 1_655 N MN1 SR2 LI6 93.158(22) 1_555 . 2_655 N MN1 SR2 LI6 139.757(15) 1_555 . 2_665 N MN1 SR2 MN1 119.751(27) 1_565 . 1_655 N MN1 SR2 MN1 75.411(12) 1_565 . 1_665 N MN1 SR2 SR2 52.295(6) 1_565 . 1_455 N MN1 SR2 SR2 127.705(6) 1_565 . 1_545 N MN1 SR2 SR2 52.295(6) 1_565 . 1_565 N MN1 SR2 SR2 127.705(6) 1_565 . 1_655 N MN1 SR2 SR2 59.875(14) 1_565 . -1_665 N MN1 SR2 O3 37.705(6) 1_565 . 1_555 N MN1 SR2 O3 98.883(23) 1_565 . 1_655 N MN1 SR2 O3 98.883(23) 1_565 . 2_655 N MN1 SR2 O3 37.705(6) 1_565 . 2_665 N MN1 SR2 S5 102.518(17) 1_565 . 1_555 N MN1 SR2 S5 55.71(4) 1_565 . 1_565 N MN1 SR2 S5 175.46(5) 1_565 . 1_655 N MN1 SR2 S5 102.518(17) 1_565 . 1_665 N MN1 SR2 LI6 93.158(22) 1_565 . 1_555 N MN1 SR2 LI6 139.757(15) 1_565 . 1_655 N MN1 SR2 LI6 139.757(15) 1_565 . 2_655 N MN1 SR2 LI6 93.158(22) 1_565 . 2_665 N MN1 SR2 MN1 75.411(12) 1_655 . 1_665 N MN1 SR2 SR2 127.705(6) 1_655 . 1_455 N MN1 SR2 SR2 52.295(6) 1_655 . 1_545 N MN1 SR2 SR2 127.705(6) 1_655 . 1_565 N MN1 SR2 SR2 52.295(6) 1_655 . 1_655 N MN1 SR2 SR2 59.875(14) 1_655 . -1_665 N MN1 SR2 O3 98.883(23) 1_655 . 1_555 N MN1 SR2 O3 37.705(6) 1_655 . 1_655 N MN1 SR2 O3 37.705(6) 1_655 . 2_655 N MN1 SR2 O3 98.883(23) 1_655 . 2_665 N MN1 SR2 S5 102.518(17) 1_655 . 1_555 N MN1 SR2 S5 175.46(5) 1_655 . 1_565 N MN1 SR2 S5 55.71(4) 1_655 . 1_655 N MN1 SR2 S5 102.518(17) 1_655 . 1_665 N MN1 SR2 LI6 139.757(15) 1_655 . 1_555 N MN1 SR2 LI6 93.158(22) 1_655 . 1_655 N MN1 SR2 LI6 93.158(22) 1_655 . 2_655 N MN1 SR2 LI6 139.757(15) 1_655 . 2_665 N MN1 SR2 SR2 127.705(6) 1_665 . 1_455 N MN1 SR2 SR2 127.705(6) 1_665 . 1_545 N MN1 SR2 SR2 52.295(6) 1_665 . 1_565 N MN1 SR2 SR2 52.295(6) 1_665 . 1_655 N MN1 SR2 SR2 59.875(14) 1_665 . -1_665 N MN1 SR2 O3 98.883(23) 1_665 . 1_555 N MN1 SR2 O3 37.705(6) 1_665 . 1_655 N MN1 SR2 O3 98.883(23) 1_665 . 2_655 N MN1 SR2 O3 37.705(6) 1_665 . 2_665 N MN1 SR2 S5 175.46(5) 1_665 . 1_555 N MN1 SR2 S5 102.518(17) 1_665 . 1_565 N MN1 SR2 S5 102.518(17) 1_665 . 1_655 N MN1 SR2 S5 55.71(4) 1_665 . 1_665 N MN1 SR2 LI6 139.757(15) 1_665 . 1_555 N MN1 SR2 LI6 93.158(22) 1_665 . 1_655 N MN1 SR2 LI6 139.757(15) 1_665 . 2_655 N MN1 SR2 LI6 93.158(22) 1_665 . 2_665 N SR2 SR2 SR2 90.0 1_455 . 1_545 N SR2 SR2 SR2 90.0 1_455 . 1_565 N SR2 SR2 SR2 180.0 1_455 . 1_655 N SR2 SR2 SR2 90.0 1_455 . -1_665 N SR2 SR2 O3 39.373(15) 1_455 . 1_555 N SR2 SR2 O3 140.627(15) 1_455 . 1_655 N SR2 SR2 O3 90.0 1_455 . 2_655 N SR2 SR2 O3 90.0 1_455 . 2_665 N SR2 SR2 S5 50.375(16) 1_455 . 1_555 N SR2 SR2 S5 50.375(16) 1_455 . 1_565 N SR2 SR2 S5 129.625(16) 1_455 . 1_655 N SR2 SR2 S5 129.625(16) 1_455 . 1_665 N SR2 SR2 LI6 54.620(27) 1_455 . 1_555 N SR2 SR2 LI6 125.380(27) 1_455 . 1_655 N SR2 SR2 LI6 90.0 1_455 . 2_655 N SR2 SR2 LI6 90.0 1_455 . 2_665 N SR2 SR2 SR2 180.0 1_545 . 1_565 N SR2 SR2 SR2 90.0 1_545 . 1_655 N SR2 SR2 SR2 90.0 1_545 . -1_665 N SR2 SR2 O3 90.0 1_545 . 1_555 N SR2 SR2 O3 90.0 1_545 . 1_655 N SR2 SR2 O3 39.373(15) 1_545 . 2_655 N SR2 SR2 O3 140.627(15) 1_545 . 2_665 N SR2 SR2 S5 50.375(16) 1_545 . 1_555 N SR2 SR2 S5 129.625(16) 1_545 . 1_565 N SR2 SR2 S5 50.375(16) 1_545 . 1_655 N SR2 SR2 S5 129.625(16) 1_545 . 1_665 N SR2 SR2 LI6 90.0 1_545 . 1_555 N SR2 SR2 LI6 90.0 1_545 . 1_655 N SR2 SR2 LI6 54.620(27) 1_545 . 2_655 N SR2 SR2 LI6 125.380(27) 1_545 . 2_665 N SR2 SR2 SR2 90.0 1_565 . 1_655 N SR2 SR2 SR2 90.0 1_565 . -1_665 N SR2 SR2 O3 90.0 1_565 . 1_555 N SR2 SR2 O3 90.0 1_565 . 1_655 N SR2 SR2 O3 140.627(15) 1_565 . 2_655 N SR2 SR2 O3 39.373(15) 1_565 . 2_665 N SR2 SR2 S5 129.625(16) 1_565 . 1_555 N SR2 SR2 S5 50.375(16) 1_565 . 1_565 N SR2 SR2 S5 129.625(16) 1_565 . 1_655 N SR2 SR2 S5 50.375(16) 1_565 . 1_665 N SR2 SR2 LI6 90.0 1_565 . 1_555 N SR2 SR2 LI6 90.0 1_565 . 1_655 N SR2 SR2 LI6 125.380(27) 1_565 . 2_655 N SR2 SR2 LI6 54.620(27) 1_565 . 2_665 N SR2 SR2 SR2 90.0 1_655 . -1_665 N SR2 SR2 O3 140.627(15) 1_655 . 1_555 N SR2 SR2 O3 39.373(15) 1_655 . 1_655 N SR2 SR2 O3 90.0 1_655 . 2_655 N SR2 SR2 O3 90.0 1_655 . 2_665 N SR2 SR2 S5 129.625(16) 1_655 . 1_555 N SR2 SR2 S5 129.625(16) 1_655 . 1_565 N SR2 SR2 S5 50.375(16) 1_655 . 1_655 N SR2 SR2 S5 50.375(16) 1_655 . 1_665 N SR2 SR2 LI6 125.380(27) 1_655 . 1_555 N SR2 SR2 LI6 54.620(27) 1_655 . 1_655 N SR2 SR2 LI6 90.0 1_655 . 2_655 N SR2 SR2 LI6 90.0 1_655 . 2_665 N SR2 SR2 O3 50.627(15) -1_665 . 1_555 N SR2 SR2 O3 50.627(15) -1_665 . 1_655 N SR2 SR2 O3 50.627(15) -1_665 . 2_655 N SR2 SR2 O3 50.627(15) -1_665 . 2_665 N SR2 SR2 S5 115.59(4) -1_665 . 1_555 N SR2 SR2 S5 115.59(4) -1_665 . 1_565 N SR2 SR2 S5 115.59(4) -1_665 . 1_655 N SR2 SR2 S5 115.59(4) -1_665 . 1_665 N SR2 SR2 LI6 144.620(27) -1_665 . 1_555 N SR2 SR2 LI6 144.620(27) -1_665 . 1_655 N SR2 SR2 LI6 144.620(27) -1_665 . 2_655 N SR2 SR2 LI6 144.620(27) -1_665 . 2_665 N O3 SR2 O3 101.255(31) 1_555 . 1_655 N O3 SR2 O3 66.271(16) 1_555 . 2_655 N O3 SR2 O3 66.271(16) 1_555 . 2_665 N O3 SR2 S5 77.347(31) 1_555 . 1_555 N O3 SR2 S5 77.347(31) 1_555 . 1_565 N O3 SR2 S5 140.083(21) 1_555 . 1_655 N O3 SR2 S5 140.083(21) 1_555 . 1_665 N O3 SR2 LI6 93.993(28) 1_555 . 1_555 N O3 SR2 LI6 164.752(34) 1_555 . 1_655 N O3 SR2 LI6 121.146(14) 1_555 . 2_655 N O3 SR2 LI6 121.146(14) 1_555 . 2_665 N O3 SR2 O3 66.271(16) 1_655 . 2_655 N O3 SR2 O3 66.271(16) 1_655 . 2_665 N O3 SR2 S5 140.083(21) 1_655 . 1_555 N O3 SR2 S5 140.083(21) 1_655 . 1_565 N O3 SR2 S5 77.347(31) 1_655 . 1_655 N O3 SR2 S5 77.347(31) 1_655 . 1_665 N O3 SR2 LI6 164.752(34) 1_655 . 1_555 N O3 SR2 LI6 93.993(28) 1_655 . 1_655 N O3 SR2 LI6 121.146(14) 1_655 . 2_655 N O3 SR2 LI6 121.146(14) 1_655 . 2_665 N O3 SR2 O3 101.255(31) 2_655 . 2_665 N O3 SR2 S5 77.347(31) 2_655 . 1_555 N O3 SR2 S5 140.083(21) 2_655 . 1_565 N O3 SR2 S5 77.347(31) 2_655 . 1_655 N O3 SR2 S5 140.083(21) 2_655 . 1_665 N O3 SR2 LI6 121.146(14) 2_655 . 1_555 N O3 SR2 LI6 121.146(14) 2_655 . 1_655 N O3 SR2 LI6 93.993(28) 2_655 . 2_655 N O3 SR2 LI6 164.752(34) 2_655 . 2_665 N O3 SR2 S5 140.083(21) 2_665 . 1_555 N O3 SR2 S5 77.347(31) 2_665 . 1_565 N O3 SR2 S5 140.083(21) 2_665 . 1_655 N O3 SR2 S5 77.347(31) 2_665 . 1_665 N O3 SR2 LI6 121.146(14) 2_665 . 1_555 N O3 SR2 LI6 121.146(14) 2_665 . 1_655 N O3 SR2 LI6 164.752(34) 2_665 . 2_655 N O3 SR2 LI6 93.993(28) 2_665 . 2_665 N S5 SR2 S5 79.250(31) 1_555 . 1_565 N S5 SR2 S5 79.250(31) 1_555 . 1_655 N S5 SR2 S5 128.83(8) 1_555 . 1_665 N S5 SR2 LI6 43.831(29) 1_555 . 1_555 N S5 SR2 LI6 90.98(5) 1_555 . 1_655 N S5 SR2 LI6 43.831(29) 1_555 . 2_655 N S5 SR2 LI6 90.98(5) 1_555 . 2_665 N S5 SR2 S5 128.83(8) 1_565 . 1_655 N S5 SR2 S5 79.250(31) 1_565 . 1_665 N S5 SR2 LI6 43.831(29) 1_565 . 1_555 N S5 SR2 LI6 90.98(5) 1_565 . 1_655 N S5 SR2 LI6 90.98(5) 1_565 . 2_655 N S5 SR2 LI6 43.831(29) 1_565 . 2_665 N S5 SR2 S5 79.250(31) 1_655 . 1_665 N S5 SR2 LI6 90.98(5) 1_655 . 1_555 N S5 SR2 LI6 43.831(29) 1_655 . 1_655 N S5 SR2 LI6 43.831(29) 1_655 . 2_655 N S5 SR2 LI6 90.98(5) 1_655 . 2_665 N S5 SR2 LI6 90.98(5) 1_665 . 1_555 N S5 SR2 LI6 43.831(29) 1_665 . 1_655 N S5 SR2 LI6 90.98(5) 1_665 . 2_655 N S5 SR2 LI6 43.831(29) 1_665 . 2_665 N LI6 SR2 LI6 70.76(5) 1_555 . 1_655 N LI6 SR2 LI6 48.335(34) 1_555 . 2_655 N LI6 SR2 LI6 48.335(34) 1_555 . 2_665 N LI6 SR2 LI6 48.335(34) 1_655 . 2_655 N LI6 SR2 LI6 48.335(34) 1_655 . 2_665 N LI6 SR2 LI6 70.76(5) 2_655 . 2_665 N MN1 O3 MN1 180.0 1_555 . 1_565 N MN1 O3 SR2 90.0 1_555 . 1_455 N MN1 O3 SR2 90.0 1_555 . 1_555 N MN1 O3 SR2 90.0 1_555 . -1_565 N MN1 O3 SR2 90.0 1_555 . -1_665 N MN1 O3 SR2 90.0 1_565 . 1_455 N MN1 O3 SR2 90.0 1_565 . 1_555 N MN1 O3 SR2 90.0 1_565 . -1_565 N MN1 O3 SR2 90.0 1_565 . -1_665 N SR2 O3 SR2 101.255(31) 1_455 . 1_555 N SR2 O3 SR2 78.745(31) 1_455 . -1_565 N SR2 O3 SR2 179.9802 1_455 . -1_665 N SR2 O3 SR2 180.0 1_555 . -1_565 N SR2 O3 SR2 78.745(31) 1_555 . -1_665 N SR2 O3 SR2 101.255(31) -1_565 . -1_665 N LI6 S4 LI6 111.50(11) 1_555 . 1_655 N LI6 S4 LI6 71.53(5) 1_555 . 2_655 N LI6 S4 LI6 71.53(5) 1_555 . 2_665 N LI6 S4 LI6 68.50(11) 1_555 . -1_566 N LI6 S4 LI6 180.0 1_555 . -1_666 N LI6 S4 LI6 108.47(5) 1_555 . -2_556 N LI6 S4 LI6 108.47(5) 1_555 . -2_566 N LI6 S4 LI6 71.53(5) 1_655 . 2_655 N LI6 S4 LI6 71.53(5) 1_655 . 2_665 N LI6 S4 LI6 180.0 1_655 . -1_566 N LI6 S4 LI6 68.50(11) 1_655 . -1_666 N LI6 S4 LI6 108.47(5) 1_655 . -2_556 N LI6 S4 LI6 108.47(5) 1_655 . -2_566 N LI6 S4 LI6 111.50(11) 2_655 . 2_665 N LI6 S4 LI6 108.47(5) 2_655 . -1_566 N LI6 S4 LI6 108.47(5) 2_655 . -1_666 N LI6 S4 LI6 68.50(11) 2_655 . -2_556 N LI6 S4 LI6 180.0 2_655 . -2_566 N LI6 S4 LI6 108.47(5) 2_665 . -1_566 N LI6 S4 LI6 108.47(5) 2_665 . -1_666 N LI6 S4 LI6 180.0 2_665 . -2_556 N LI6 S4 LI6 68.50(11) 2_665 . -2_566 N LI6 S4 LI6 111.50(11) -1_566 . -1_666 N LI6 S4 LI6 71.53(5) -1_566 . -2_556 N LI6 S4 LI6 71.53(5) -1_566 . -2_566 N LI6 S4 LI6 71.53(5) -1_666 . -2_556 N LI6 S4 LI6 71.53(5) -1_666 . -2_566 N LI6 S4 LI6 111.50(11) -2_556 . -2_566 N SR2 S5 SR2 79.250(31) 1_445 . 1_455 N SR2 S5 SR2 79.250(31) 1_445 . 1_545 N SR2 S5 SR2 128.83(8) 1_445 . 1_555 N SR2 S5 LI6 74.93(4) 1_445 . 1_545 N SR2 S5 LI6 140.330(19) 1_445 . 1_555 N SR2 S5 LI6 74.93(4) 1_445 . 2_555 N SR2 S5 LI6 140.330(19) 1_445 . 2_655 N SR2 S5 SR2 128.83(8) 1_455 . 1_545 N SR2 S5 SR2 79.250(31) 1_455 . 1_555 N SR2 S5 LI6 140.330(19) 1_455 . 1_545 N SR2 S5 LI6 74.93(4) 1_455 . 1_555 N SR2 S5 LI6 74.93(4) 1_455 . 2_555 N SR2 S5 LI6 140.330(19) 1_455 . 2_655 N SR2 S5 SR2 79.250(31) 1_545 . 1_555 N SR2 S5 LI6 74.93(4) 1_545 . 1_545 N SR2 S5 LI6 140.330(19) 1_545 . 1_555 N SR2 S5 LI6 140.330(19) 1_545 . 2_555 N SR2 S5 LI6 74.93(4) 1_545 . 2_655 N SR2 S5 LI6 140.330(19) 1_555 . 1_545 N SR2 S5 LI6 74.93(4) 1_555 . 1_555 N SR2 S5 LI6 140.330(19) 1_555 . 2_555 N SR2 S5 LI6 74.93(4) 1_555 . 2_655 N LI6 S5 LI6 107.67(10) 1_545 . 1_555 N LI6 S5 LI6 69.62(5) 1_545 . 2_555 N LI6 S5 LI6 69.62(5) 1_545 . 2_655 N LI6 S5 LI6 69.62(5) 1_555 . 2_555 N LI6 S5 LI6 69.62(5) 1_555 . 2_655 N LI6 S5 LI6 107.67(10) 2_555 . 2_655 N SR2 LI6 SR2 70.76(5) 1_455 . 1_555 N SR2 LI6 S4 88.870(30) 1_455 . 1_455 N SR2 LI6 S4 159.63(8) 1_455 . 1_555 N SR2 LI6 S5 61.24(5) 1_455 . 1_555 N SR2 LI6 S5 61.24(5) 1_455 . 1_565 N SR2 LI6 LI6 65.832(17) 1_455 . 2_555 N SR2 LI6 LI6 65.832(17) 1_455 . 2_565 N SR2 LI6 LI6 114.168(17) 1_455 . 2_655 N SR2 LI6 LI6 114.168(17) 1_455 . 2_665 N SR2 LI6 LI6 144.620(27) 1_455 . -1_566 N SR2 LI6 S4 159.63(8) 1_555 . 1_455 N SR2 LI6 S4 88.870(30) 1_555 . 1_555 N SR2 LI6 S5 61.24(5) 1_555 . 1_555 N SR2 LI6 S5 61.24(5) 1_555 . 1_565 N SR2 LI6 LI6 114.168(17) 1_555 . 2_555 N SR2 LI6 LI6 114.168(17) 1_555 . 2_565 N SR2 LI6 LI6 65.832(17) 1_555 . 2_655 N SR2 LI6 LI6 65.832(17) 1_555 . 2_665 N SR2 LI6 LI6 144.620(27) 1_555 . -1_566 N S4 LI6 S4 111.50(11) 1_455 . 1_555 N S4 LI6 S5 109.398(22) 1_455 . 1_555 N S4 LI6 S5 109.398(22) 1_455 . 1_565 N S4 LI6 LI6 54.233(26) 1_455 . 2_555 N S4 LI6 LI6 54.233(26) 1_455 . 2_565 N S4 LI6 LI6 125.767(26) 1_455 . 2_655 N S4 LI6 LI6 125.767(26) 1_455 . 2_665 N S4 LI6 LI6 55.75(5) 1_455 . -1_566 N S4 LI6 S5 109.398(22) 1_555 . 1_555 N S4 LI6 S5 109.398(22) 1_555 . 1_565 N S4 LI6 LI6 125.767(26) 1_555 . 2_555 N S4 LI6 LI6 125.767(26) 1_555 . 2_565 N S4 LI6 LI6 54.233(26) 1_555 . 2_655 N S4 LI6 LI6 54.233(26) 1_555 . 2_665 N S4 LI6 LI6 55.75(5) 1_555 . -1_566 N S5 LI6 S5 107.67(10) 1_555 . 1_565 N S5 LI6 LI6 55.191(27) 1_555 . 2_555 N S5 LI6 LI6 124.809(27) 1_555 . 2_565 N S5 LI6 LI6 55.191(27) 1_555 . 2_655 N S5 LI6 LI6 124.809(27) 1_555 . 2_665 N S5 LI6 LI6 126.17(5) 1_555 . -1_566 N S5 LI6 LI6 124.809(27) 1_565 . 2_555 N S5 LI6 LI6 55.191(27) 1_565 . 2_565 N S5 LI6 LI6 124.809(27) 1_565 . 2_655 N S5 LI6 LI6 55.191(27) 1_565 . 2_665 N S5 LI6 LI6 126.17(5) 1_565 . -1_566 N LI6 LI6 LI6 90.0 2_555 . 2_565 N LI6 LI6 LI6 90.0 2_555 . 2_655 N LI6 LI6 LI6 179.972 2_555 . 2_665 N LI6 LI6 LI6 90.0 2_555 . -1_566 N LI6 LI6 LI6 180.0 2_565 . 2_655 N LI6 LI6 LI6 90.0 2_565 . 2_665 N LI6 LI6 LI6 90.0 2_565 . -1_566 N LI6 LI6 LI6 90.0 2_655 . 2_665 N LI6 LI6 LI6 90.0 2_655 . -1_566 N LI6 LI6 LI6 90.0 2_665 . -1_566 N # Information for phase 2 data_OJR161_2LI_phase_2 _database_code_depnum_ccdc_archive 'CCDC 604759' _pd_block_id 2006-04-06T17:23|OJR161_2LI_phase2|Simon_Clarke|| # Histograms for phase 2 loop_ _pd_block_diffractogram_id 2006-04-06T17:23|OJR161_2LI_H_01|Simon_Clarke|POLARIS_35_degrees 2006-04-06T17:23|OJR161_2LI_H_02|Simon_Clarke|POLARIS_145_degrees 2006-04-06T17:23|OJR161_2LI_H_03|Simon_Clarke|POLARIS_90_degrees # 8. Phase information from GSAS _pd_phase_name Cu _cell_length_a 3.61447(5) _cell_length_b 3.61447 _cell_length_c 3.61447 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 47.2210(20) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M Fm-3m 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,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 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,+y+1/2,-z+1/2 105 -z,+x+1/2,+y+1/2 106 +y,-z+1/2,+x+1/2 107 -z,+x+1/2,-y+1/2 108 -y,-z+1/2,+x+1/2 109 +y,-z+1/2,-x+1/2 110 -x,+y+1/2,-z+1/2 111 -z,-x+1/2,+y+1/2 112 +x,-y+1/2,-z+1/2 113 +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,+x+1/2,-z+1/2 117 -z,+y+1/2,+x+1/2 118 +x,-z+1/2,+y+1/2 119 -z,+y+1/2,-x+1/2 120 -x,-z+1/2,+y+1/2 121 +x,-z+1/2,-y+1/2 122 -y,+x+1/2,-z+1/2 123 -z,-y+1/2,+x+1/2 124 +y,-x+1/2,-z+1/2 -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,-y+1/2,+z+1/2 -105 +z,-x+1/2,-y+1/2 -106 -y,+z+1/2,-x+1/2 -107 +z,-x+1/2,+y+1/2 -108 +y,+z+1/2,-x+1/2 -109 -y,+z+1/2,+x+1/2 -110 +x,-y+1/2,+z+1/2 -111 +z,+x+1/2,-y+1/2 -112 -x,+y+1/2,+z+1/2 -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,-x+1/2,+z+1/2 -117 +z,-y+1/2,-x+1/2 -118 -x,+z+1/2,-y+1/2 -119 +z,-y+1/2,+x+1/2 -120 +x,+z+1/2,-y+1/2 -121 -x,+z+1/2,+y+1/2 -122 +y,-x+1/2,+z+1/2 -123 +z,+y+1/2,-x+1/2 -124 -y,+x+1/2,+z+1/2 201 +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+1/2,+y,-z+1/2 205 -z+1/2,+x,+y+1/2 206 +y+1/2,-z,+x+1/2 207 -z+1/2,+x,-y+1/2 208 -y+1/2,-z,+x+1/2 209 +y+1/2,-z,-x+1/2 210 -x+1/2,+y,-z+1/2 211 -z+1/2,-x,+y+1/2 212 +x+1/2,-y,-z+1/2 213 +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+1/2,+x,-z+1/2 217 -z+1/2,+y,+x+1/2 218 +x+1/2,-z,+y+1/2 219 -z+1/2,+y,-x+1/2 220 -x+1/2,-z,+y+1/2 221 +x+1/2,-z,-y+1/2 222 -y+1/2,+x,-z+1/2 223 -z+1/2,-y,+x+1/2 224 +y+1/2,-x,-z+1/2 -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+1/2,-y,+z+1/2 -205 +z+1/2,-x,-y+1/2 -206 -y+1/2,+z,-x+1/2 -207 +z+1/2,-x,+y+1/2 -208 +y+1/2,+z,-x+1/2 -209 -y+1/2,+z,+x+1/2 -210 +x+1/2,-y,+z+1/2 -211 +z+1/2,+x,-y+1/2 -212 -x+1/2,+y,+z+1/2 -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+1/2,-x,+z+1/2 -217 +z+1/2,-y,-x+1/2 -218 -x+1/2,+z,-y+1/2 -219 +z+1/2,-y,+x+1/2 -220 +x+1/2,+z,-y+1/2 -221 -x+1/2,+z,+y+1/2 -222 +y+1/2,-x,+z+1/2 -223 +z+1/2,+y,-x+1/2 -224 -y+1/2,+x,+z+1/2 301 +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+1/2,+y+1/2,-z 305 -z+1/2,+x+1/2,+y 306 +y+1/2,-z+1/2,+x 307 -z+1/2,+x+1/2,-y 308 -y+1/2,-z+1/2,+x 309 +y+1/2,-z+1/2,-x 310 -x+1/2,+y+1/2,-z 311 -z+1/2,-x+1/2,+y 312 +x+1/2,-y+1/2,-z 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+1/2,+x+1/2,-z 317 -z+1/2,+y+1/2,+x 318 +x+1/2,-z+1/2,+y 319 -z+1/2,+y+1/2,-x 320 -x+1/2,-z+1/2,+y 321 +x+1/2,-z+1/2,-y 322 -y+1/2,+x+1/2,-z 323 -z+1/2,-y+1/2,+x 324 +y+1/2,-x+1/2,-z -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+1/2,-y+1/2,+z -305 +z+1/2,-x+1/2,-y -306 -y+1/2,+z+1/2,-x -307 +z+1/2,-x+1/2,+y -308 +y+1/2,+z+1/2,-x -309 -y+1/2,+z+1/2,+x -310 +x+1/2,-y+1/2,+z -311 +z+1/2,+x+1/2,-y -312 -x+1/2,+y+1/2,+z -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+1/2,-x+1/2,+z -317 +z+1/2,-y+1/2,-x -318 -x+1/2,+z+1/2,-y -319 +z+1/2,-y+1/2,+x -320 +x+1/2,+z+1/2,-y -321 -x+1/2,+z+1/2,+y -322 +y+1/2,-x+1/2,+z -323 +z+1/2,+y+1/2,-x -324 -y+1/2,+x+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 Cu CU1 0.0 0.0 0.0 1.0 Uiso 0.00584(4) 4 loop_ _atom_type_symbol _atom_type_number_in_cell Cu 4.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum Cu _chemical_formula_weight 63.55 _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 3 data_OJR161_2LI_phase_3 _database_code_depnum_ccdc_archive 'CCDC 604760' _pd_block_id 2006-04-06T17:23|OJR161_2LI_phase3|Simon_Clarke|| # Histograms for phase 3 loop_ _pd_block_diffractogram_id 2006-04-06T17:23|OJR161_2LI_H_01|Simon_Clarke|POLARIS_35_degrees 2006-04-06T17:23|OJR161_2LI_H_02|Simon_Clarke|POLARIS_145_degrees 2006-04-06T17:23|OJR161_2LI_H_03|Simon_Clarke|POLARIS_90_degrees # 8. Phase information from GSAS _pd_phase_name 'from U:/Oliver/Part II/GSAS/OJR58_real2/I4MMM_SJC.EXP' _cell_length_a 3.02658(28) _cell_length_b 3.02658 _cell_length_c 3.02658 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 27.724(8) _symmetry_cell_setting cubic _symmetry_space_group_name_H-M 'I m 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,+y,-z 5 -z,+x,+y 6 +y,-z,+x 7 -z,+x,-y 8 -y,-z,+x 9 +y,-z,-x 10 -x,+y,-z 11 -z,-x,+y 12 +x,-y,-z 13 +y,+x,+z 14 +z,+y,+x 15 +x,+z,+y 16 +y,+x,-z 17 -z,+y,+x 18 +x,-z,+y 19 -z,+y,-x 20 -x,-z,+y 21 +x,-z,-y 22 -y,+x,-z 23 -z,-y,+x 24 +y,-x,-z -1 -x,-y,-z -2 -z,-x,-y -3 -y,-z,-x -4 -x,-y,+z -5 +z,-x,-y -6 -y,+z,-x -7 +z,-x,+y -8 +y,+z,-x -9 -y,+z,+x -10 +x,-y,+z -11 +z,+x,-y -12 -x,+y,+z -13 -y,-x,-z -14 -z,-y,-x -15 -x,-z,-y -16 -y,-x,+z -17 +z,-y,-x -18 -x,+z,-y -19 +z,-y,+x -20 +x,+z,-y -21 -x,+z,+y -22 +y,-x,+z -23 +z,+y,-x -24 -y,+x,+z 101 +x+1/2,+y+1/2,+z+1/2 102 +z+1/2,+x+1/2,+y+1/2 103 +y+1/2,+z+1/2,+x+1/2 104 +x+1/2,+y+1/2,-z+1/2 105 -z+1/2,+x+1/2,+y+1/2 106 +y+1/2,-z+1/2,+x+1/2 107 -z+1/2,+x+1/2,-y+1/2 108 -y+1/2,-z+1/2,+x+1/2 109 +y+1/2,-z+1/2,-x+1/2 110 -x+1/2,+y+1/2,-z+1/2 111 -z+1/2,-x+1/2,+y+1/2 112 +x+1/2,-y+1/2,-z+1/2 113 +y+1/2,+x+1/2,+z+1/2 114 +z+1/2,+y+1/2,+x+1/2 115 +x+1/2,+z+1/2,+y+1/2 116 +y+1/2,+x+1/2,-z+1/2 117 -z+1/2,+y+1/2,+x+1/2 118 +x+1/2,-z+1/2,+y+1/2 119 -z+1/2,+y+1/2,-x+1/2 120 -x+1/2,-z+1/2,+y+1/2 121 +x+1/2,-z+1/2,-y+1/2 122 -y+1/2,+x+1/2,-z+1/2 123 -z+1/2,-y+1/2,+x+1/2 124 +y+1/2,-x+1/2,-z+1/2 -101 -x+1/2,-y+1/2,-z+1/2 -102 -z+1/2,-x+1/2,-y+1/2 -103 -y+1/2,-z+1/2,-x+1/2 -104 -x+1/2,-y+1/2,+z+1/2 -105 +z+1/2,-x+1/2,-y+1/2 -106 -y+1/2,+z+1/2,-x+1/2 -107 +z+1/2,-x+1/2,+y+1/2 -108 +y+1/2,+z+1/2,-x+1/2 -109 -y+1/2,+z+1/2,+x+1/2 -110 +x+1/2,-y+1/2,+z+1/2 -111 +z+1/2,+x+1/2,-y+1/2 -112 -x+1/2,+y+1/2,+z+1/2 -113 -y+1/2,-x+1/2,-z+1/2 -114 -z+1/2,-y+1/2,-x+1/2 -115 -x+1/2,-z+1/2,-y+1/2 -116 -y+1/2,-x+1/2,+z+1/2 -117 +z+1/2,-y+1/2,-x+1/2 -118 -x+1/2,+z+1/2,-y+1/2 -119 +z+1/2,-y+1/2,+x+1/2 -120 +x+1/2,+z+1/2,-y+1/2 -121 -x+1/2,+z+1/2,+y+1/2 -122 +y+1/2,-x+1/2,+z+1/2 -123 +z+1/2,+y+1/2,-x+1/2 -124 -y+1/2,+x+1/2,+z+1/2 # 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 V V1 0.0 0.0 0.0 1.0 Uiso 0.0065(7) 2 loop_ _atom_type_symbol _atom_type_number_in_cell V_ 2.0 # If you change Z, be sure to change all 3 of the following _chemical_formula_sum V _chemical_formula_weight 50.94 _cell_formula_units_Z 2 # 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 ? ? ? ? ? ? ? ? # Powder diffraction data for histogram 1 #data_OJR161_2LI_p_01 #_pd_block_id #2006-04-06T17:23|OJR161_2LI_H_01|Simon_Clarke|POLARIS_35_degrees #============================================================================== # 9. INSTRUMENT CHARACTERIZATION _exptl_special_details ; ? ; # if regions of the data are excluded, the reason(s) are supplied here: _pd_proc_info_excluded_regions ; ? ; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. _pd_instr_location ; ? ; _pd_calibration_special_details # description of the method used # to calibrate the instrument ; ? ; _diffrn_ambient_temperature ? _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_measurement_device_type ? _diffrn_detector ? _diffrn_detector_type ? # make or model of detector _pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) _pd_meas_special_details ; ? ; # The following two items identify the program(s) used (if appropriate). _computing_data_collection ? _computing_data_reduction ? # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction _pd_proc_info_data_reduction ? # The following item is used for angular dispersive measurements only. _diffrn_radiation_monochromator ? # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. _pd_instr_dist_src/mono ? _pd_instr_dist_mono/spec ? _pd_instr_dist_src/spec ? _pd_instr_dist_spec/anal ? _pd_instr_dist_anal/detc ? _pd_instr_dist_spec/detc ? # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. _pd_spec_size_axial ? # perpendicular to # equatorial plane _pd_spec_size_equat ? # parallel to # scattering vector # in transmission _pd_spec_size_thick ? # parallel to # scattering vector # in reflection _pd_spec_mounting # This field should be # used to give details of the # container. ; ? ; _pd_spec_mount_mode ? # options are 'reflection' # or 'transmission' _pd_spec_shape ? # options are 'cylinder' # 'flat_sheet' or 'irregular' # phase table loop_ _pd_phase_id _pd_phase_block_id _pd_phase_mass_% _pd_proc_ls_profile_function _pd_proc_ls_peak_cutoff 1 2006-04-06T17:23|OJR161_2LI_phase1|Simon_Clarke|| 19.71 ; TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3894 #2 (bet-0) = 0.054232 #3 (bet-1) = 0.195906 #4 (sig-0) = 10.3 #5 (sig-1) = 142.8 #6 (sig-2) = -0.6 #7 (gam-0) = 0.00 #8 (gam-1) = 0.00 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.367 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.007 #20(L13) = 0.057 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.00500 2 2006-04-06T17:23|OJR161_2LI_phase2|Simon_Clarke|| 11.25(5) ; TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3894 #2 (bet-0) = 0.054232 #3 (bet-1) = 0.195906 #4 (sig-0) = 10.3 #5 (sig-1) = 61.3 #6 (sig-2) = 6.2 #7 (gam-0) = 0.00 #8 (gam-1) = 19.10 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.638 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = -0.303 #20(L13) = -0.273 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.01000 3 2006-04-06T17:23|OJR161_2LI_phase3|Simon_Clarke|| 69.0(9) ; TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3894 #2 (bet-0) = 0.054232 #3 (bet-1) = 0.195906 #4 (sig-0) = 10.3 #5 (sig-1) = 309.9 #6 (sig-2) = -45.2 #7 (gam-0) = 0.00 #8 (gam-1) = 0.00 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0100 times the peak Aniso. broadening axis 0.0 0.0 1.0 ; 0.01000 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #Mn -0.3730 International_Tables_Vol_C #Sr 0.7020 International_Tables_Vol_C #O 0.5803 International_Tables_Vol_C #S 0.2847 International_Tables_Vol_C #Li -0.1900 International_Tables_Vol_C #Cu 0.7718 International_Tables_Vol_C #V -0.0382 International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0349 #_pd_proc_ls_prof_wR_factor 0.0293 #_pd_proc_ls_prof_wR_expected 0.0300 #_refine_ls_R_Fsqd_factor 0.04686 _pd_proc_ls_background_function ; GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 8.06424 2: -2.11058 3: 0.510905 4: -0.416448 5: 0.402569 6: -0.327386 7: 0.249935 8: -2.429570E-02 9: 2.393500E-0210: 7.557630E-02 ; _exptl_absorpt_process_details ; GSAS Absorption/surface roughness correction: function number 0 Debye-Scherrer absorption correction Term (= MU.r/wave) = 0.11605 Correction is refined. ; #_exptl_absorpt_correction_T_min 0.50499 #_exptl_absorpt_correction_T_max 0.94795 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2006-04-06T17:23:59 #_pd_calc_method 'Rietveld Refinement' #_pd_meas_2theta_fixed 35.00 _pd_meas_number_of_points 5368 _pd_proc_number_of_points 5368 _reflns_number_total 660 _reflns_limit_h_min 0 _reflns_limit_h_max 8 _reflns_limit_k_min 0 _reflns_limit_k_max 6 _reflns_limit_l_min 0 _reflns_limit_l_max 25 _reflns_d_resolution_high 0.483 _reflns_d_resolution_low 5.898 # Powder diffraction data for histogram 2 #data_OJR161_2LI_p_02 #_pd_block_id #2006-04-06T17:23|OJR161_2LI_H_02|Simon_Clarke|POLARIS_145_degrees #============================================================================== # 9. INSTRUMENT CHARACTERIZATION #_exptl_special_details #; ? #; # if regions of the data are excluded, the reason(s) are supplied here: #_pd_proc_info_excluded_regions #; ? #; # The following item is used to identify the equipment used to record # the powder pattern when the diffractogram was measured at a laboratory # other than the authors' home institution, e.g. when neutron or synchrotron # radiation is used. #_pd_instr_location #; ? #; #_pd_calibration_special_details ## description of the method used # to calibrate the instrument #; ? #; #_diffrn_ambient_temperature ? #_diffrn_source ? #_diffrn_source_target ? #_diffrn_source_type ? #_diffrn_measurement_device_type ? #_diffrn_detector ? #_diffrn_detector_type ? # make or model of detector #_pd_meas_scan_method ? # options are 'step', 'cont', # 'tof', 'fixed' or # 'disp' (= dispersive) #_pd_meas_special_details #; ? #; # The following two items identify the program(s) used (if appropriate). #_computing_data_collection ? #_computing_data_reduction ? # Describe any processing performed on the data, prior to refinement. # For example: a manual Lp correction or a precomputed absorption correction #_pd_proc_info_data_reduction ? # The following item is used for angular dispersive measurements only. #_diffrn_radiation_monochromator ? # The following items are used to define the size of the instrument. # Not all distances are appropriate for all instrument types. #_pd_instr_dist_src/mono ? #_pd_instr_dist_mono/spec ? #_pd_instr_dist_src/spec ? #_pd_instr_dist_spec/anal ? #_pd_instr_dist_anal/detc ? #_pd_instr_dist_spec/detc ? # 10. Specimen size and mounting information # The next three fields give the specimen dimensions in mm. The equatorial # plane contains the incident and diffracted beam. # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2006-04-06T17:23|OJR161_2LI_phase1|Simon_Clarke|| 19.71 #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 1.0000 #2 (bet-0) = 0.066897 #3 (bet-1) = 0.003320 #4 (sig-0) = 2.8 #5 (sig-1) = 65.9 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 27.38 #9 (gam-2) = 0.76 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.194 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = -0.250 #20(L13) = -0.101 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #2 2006-04-06T17:23|OJR161_2LI_phase2|Simon_Clarke|| 11.25(5) #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 1.0000 #2 (bet-0) = 0.066897 #3 (bet-1) = 0.003320 #4 (sig-0) = 2.8 #5 (sig-1) = 10.0 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 47.70 #9 (gam-2) = 4.41 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.930 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = -0.937 #20(L13) = -0.811 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #3 2006-04-06T17:23|OJR161_2LI_phase3|Simon_Clarke|| 69.0(9) #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 1.0000 #2 (bet-0) = 0.066897 #3 (bet-1) = 0.003320 #4 (sig-0) = 2.8 #5 (sig-1) = 36.2 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 18.92 #9 (gam-2) = 0.76 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #Mn -0.3730 International_Tables_Vol_C #Sr 0.7020 International_Tables_Vol_C #O 0.5803 International_Tables_Vol_C #S 0.2847 International_Tables_Vol_C #Li -0.1900 International_Tables_Vol_C #Cu 0.7718 International_Tables_Vol_C #V -0.0382 International_Tables_Vol_C _diffrn_radiation_probe neutron _pd_proc_ls_prof_R_factor 0.0265 _pd_proc_ls_prof_wR_factor 0.0142 _pd_proc_ls_prof_wR_expected 0.0084 _refine_ls_R_Fsqd_factor 0.06959 #_pd_proc_ls_background_function #; GSAS Background function number 1 with 10 terms. #Shifted Chebyshev function of 1st kind #1: 12.0123 2: -3.04999 3: 1.46404 4: -0.740253 #5: 0.463331 6: 1.586360E-02 7: -7.213020E-03 8: -6.577550E-02 #9: -0.137070 10: -2.197270E-02 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #Debye-Scherrer absorption correction #Term (= MU.r/wave) = 0.98042E-01 #Correction is refined. #; #_exptl_absorpt_correction_T_min 0.45417 #_exptl_absorpt_correction_T_max 0.90821 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2006-04-06T17:23:59 #_pd_calc_method 'Rietveld Refinement' #_pd_meas_2theta_fixed 145.00 #_pd_meas_number_of_points 5566 #_pd_proc_number_of_points 5566 #_reflns_number_total 1967 #_reflns_limit_h_min 0 #_reflns_limit_h_max 13 #_reflns_limit_k_min 0 #_reflns_limit_k_max 9 #_reflns_limit_l_min 0 #_reflns_limit_l_max 38 #_reflns_d_resolution_high 0.324 #_reflns_d_resolution_low 2.949 # Powder diffraction data for histogram 3 #data_OJR161_2LI_p_03 #_pd_block_id #2006-04-06T17:23|OJR161_2LI_H_03|Simon_Clarke|POLARIS_90_degrees #============================================================================== # 9. INSTRUMENT CHARACTERIZATION # phase table #loop_ #_pd_phase_id #_pd_phase_block_id #_pd_phase_mass_% #_pd_proc_ls_profile_function #_pd_proc_ls_peak_cutoff #1 2006-04-06T17:23|OJR161_2LI_phase1|Simon_Clarke|| 19.71 #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.2775 #2 (bet-0) = 0.051657 #3 (bet-1) = 0.008265 #4 (sig-0) = 0.0 #5 (sig-1) = 65.9 #6 (sig-2) = 1.8 #7 (gam-0) = 0.89 #8 (gam-1) = 22.68 #9 (gam-2) = 0.50 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.225 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = -0.218 #20(L13) = -0.081 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0050 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.00500 #2 2006-04-06T17:23|OJR161_2LI_phase2|Simon_Clarke|| 11.25(5) #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.2775 #2 (bet-0) = 0.051657 #3 (bet-1) = 0.008265 #4 (sig-0) = 0.0 #5 (sig-1) = 10.0 #6 (sig-2) = 1.8 #7 (gam-0) = 0.89 #8 (gam-1) = 43.57 #9 (gam-2) = 2.53 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.680 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = -0.839 #20(L13) = -0.674 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #3 2006-04-06T17:23|OJR161_2LI_phase3|Simon_Clarke|| 69.0(9) #; #TOF Profile function number 3 with 21 terms #Profile coefficients for exponential pseudovoigt #convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.2775 #2 (bet-0) = 0.051657 #3 (bet-1) = 0.008265 #4 (sig-0) = 0.0 #5 (sig-1) = 132.9 #6 (sig-2) = 1.8 #7 (gam-0) = 0.89 #8 (gam-1) = 13.92 #9 (gam-2) = 0.50 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 #Peak tails are ignored where the intensity is below 0.0100 times the peak #Aniso. broadening axis 0.0 0.0 1.0 #; #0.01000 #loop_ #_atom_type_symbol #_atom_type_scat_length_neutron #_atom_type_scat_source #Mn -0.3730 International_Tables_Vol_C #Sr 0.7020 International_Tables_Vol_C #O 0.5803 International_Tables_Vol_C #S 0.2847 International_Tables_Vol_C #Li -0.1900 International_Tables_Vol_C #Cu 0.7718 International_Tables_Vol_C #V -0.0382 International_Tables_Vol_C #_diffrn_radiation_probe neutron #_pd_proc_ls_prof_R_factor 0.0317 #_pd_proc_ls_prof_wR_factor 0.0200 #_pd_proc_ls_prof_wR_expected 0.0148 #_refine_ls_R_Fsqd_factor 0.05046 #_pd_proc_ls_background_function #; GSAS Background function number 1 with 10 terms. #Shifted Chebyshev function of 1st kind #1: 6.85970 2: -1.83582 3: 0.582289 4: -0.420593 #5: 0.354568 6: -1.771590E-02 7: 6.910510E-02 8: 8.575300E-02 #9: 0.133936 10: 9.168350E-02 #; #_exptl_absorpt_process_details #; GSAS Absorption/surface roughness correction: function number 0 #Debye-Scherrer absorption correction #Term (= MU.r/wave) = 0.85281E-01 #Correction is refined. #; #_exptl_absorpt_correction_T_min 0.46850 #_exptl_absorpt_correction_T_max 0.91969 # Extinction correction #_gsas_exptl_extinct_corr_T_min 1.00000 #_gsas_exptl_extinct_corr_T_max 1.00000 #_pd_proc_info_datetime 2006-04-06T17:23:59 #_pd_calc_method 'Rietveld Refinement' #_pd_meas_2theta_fixed 90.00 #_pd_meas_number_of_points 5525 #_pd_proc_number_of_points 5525 #_reflns_number_total 858 #_reflns_limit_h_min 0 #_reflns_limit_h_max 9 #_reflns_limit_k_min 0 #_reflns_limit_k_max 6 #_reflns_limit_l_min 0 #_reflns_limit_l_max 28 #_reflns_d_resolution_high 0.438 #_reflns_d_resolution_low 4.054 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# #==END