#------------------------------------------------------------------------------ #$Date: 2025-02-09 19:01:10 +0100 (Sun, 09 Feb 2025) $ #$Revision: 297647 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023396.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023396 loop_ _publ_author_name 'Nuss, J\"urgen' 'M\"uhle, Claus' 'Hayama, Kyouhei' 'Abdolazimi, Vahideh' 'Takagi, Hidenori' _publ_section_title ; Tilting structures ininverseperovskites,M3TtO (M= Ca, Sr, Ba, Eu;Tt= Si, Ge, Sn, Pb) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 300 _journal_page_last 312 _journal_paper_doi 10.1107/S2052520615006150 _journal_volume 71 _journal_year 2015 _chemical_formula_moiety 'Ba3 Sn O' _chemical_formula_sum 'Ba3 O Sn' _chemical_formula_weight 546.7 _space_group_IT_number 74 _space_group_name_Hall '-I 2c 2c' _space_group_name_H-M_alt 'I b m m' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-I 2c 2c' _symmetry_space_group_name_H-M 'I b m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.6760(10) _cell_length_b 7.6760(10) _cell_length_c 10.8560(13) _cell_measurement_reflns_used 3194 _cell_measurement_temperature 100 _cell_measurement_theta_max 37.07 _cell_measurement_theta_min 3.25 _cell_volume 639.65(14) _computing_cell_refinement 'Bruker Suite (Bruker AXS, 2013)' _computing_data_collection 'Bruker Suite (Bruker AXS, 2013)' _computing_data_reduction 'Bruker Suite (Bruker AXS, 2013)' _computing_structure_refinement 'JANA2006 (Petricek, 2006)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.98 _diffrn_measured_fraction_theta_max 0.95 _diffrn_measurement_device 'three-cycle diffractometer' _diffrn_measurement_device_type 'SMART APEX II, Bruker AXS' _diffrn_measurement_method \wscan _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 5161 _diffrn_reflns_theta_full 29.55 _diffrn_reflns_theta_max 37.07 _diffrn_reflns_theta_min 3.25 _exptl_absorpt_coefficient_mu 21.945 _exptl_absorpt_correction_T_max 0.167 _exptl_absorpt_correction_T_min 0.094 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of G\"ottingen. Germany. ; _exptl_crystal_colour grey _exptl_crystal_density_diffrn 5.6773 _exptl_crystal_description block _exptl_crystal_F_000 904 _exptl_crystal_size_max 0.080 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.99 _refine_diff_density_min -1.22 _refine_ls_extinction_coef 77E1(4) _refine_ls_extinction_method 'B-C type 2 (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_ref 1.19 _refine_ls_number_constraints 0 _refine_ls_number_parameters 24 _refine_ls_number_reflns 2658 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0313 _refine_ls_R_factor_gt 0.0291 _refine_ls_shift/su_max 0.0051 _refine_ls_shift/su_mean 0.0009 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0350 _refine_ls_wR_factor_ref 0.0352 _reflns_number_gt 2514 _reflns_number_total 2658 _reflns_threshold_expression I>2\s(I) _cod_data_source_file dk5032sup1.cif _cod_data_source_block Ba3SnO_100K _cod_original_sg_symbol_Hall '-I -2xc;-2y;-2zc' _cod_original_formula_sum 'Ba3 O1 Sn1' _cod_database_code 2023396 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y,-z 4 x,-y,-z+1/2 5 -x,-y,-z 6 x,y,-z+1/2 7 x,-y,z 8 -x,y,z+1/2 9 x+1/2,y+1/2,z+1/2 10 -x+1/2,-y+1/2,z 11 -x+1/2,y+1/2,-z+1/2 12 x+1/2,-y+1/2,-z 13 -x+1/2,-y+1/2,-z+1/2 14 x+1/2,y+1/2,-z 15 x+1/2,-y+1/2,z+1/2 16 -x+1/2,y+1/2,z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba1 -0.02222(7) 0 0.25 0.00813(17) Uani d . 1 . . Ba Ba2 0.25 0.25 0.01133(5) 0.01269(16) Uani d . 1 . . Sn Sn 0.50010(10) 0 0.25 0.0078(2) Uani d . 1 . . O O 0 0 0 0.0132(19) Uani d . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Ba1 0.0087(2) 0.0099(3) 0.0058(4) 0 0 0 Ba Ba2 0.0099(2) 0.0181(3) 0.0100(3) -0.00607(14) 0 0 Ba Sn 0.0038(3) 0.0089(4) 0.0106(5) 0 0 0 Sn O 0.017(2) 0.023(4) -0.001(3) 0 0.001(3) 0 O loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Sn -0.6537 1.4246 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle Ba2 Ba1 Ba2 . . 9_445 173.727(15) Ba2 Ba1 Ba2 . . 3_555 60.035(9) Ba2 Ba1 Ba2 . . 11_545 114.107(17) Ba2 Ba1 Ba2 . . 5_555 89.943(11) Ba2 Ba1 Ba2 . . 13_555 84.808(14) Ba2 Ba1 Ba2 . . 7_555 59.929(10) Ba2 Ba1 Ba2 . . 15_455 119.705(9) Ba2 Ba1 Sn . . 1_455 122.947(9) Ba2 Ba1 Sn . . 10_545 118.355(12) Ba2 Ba1 Sn . . 10_555 58.465(9) Ba2 Ba1 O . . . 44.997(8) Ba2 Ba1 O . . 2_555 129.711(15) Ba2 Ba1 Ba2 9_445 . 3_555 125.914(17) Ba2 Ba1 Ba2 9_445 . 11_545 60.035(9) Ba2 Ba1 Ba2 9_445 . 5_555 95.079(14) Ba2 Ba1 Ba2 9_445 . 13_555 89.943(11) Ba2 Ba1 Ba2 9_445 . 7_555 119.705(9) Ba2 Ba1 Ba2 9_445 . 15_455 59.870(10) Ba2 Ba1 Sn 9_445 . 1_455 62.957(9) Ba2 Ba1 Sn 9_445 . 10_545 61.417(8) Ba2 Ba1 Sn 9_445 . 10_555 121.240(10) Ba2 Ba1 O 9_445 . . 139.890(13) Ba2 Ba1 O 9_445 . 2_555 44.946(8) Ba2 Ba1 Ba2 3_555 . 11_545 173.727(15) Ba2 Ba1 Ba2 3_555 . 5_555 59.870(10) Ba2 Ba1 Ba2 3_555 . 13_555 119.705(9) Ba2 Ba1 Ba2 3_555 . 7_555 89.943(11) Ba2 Ba1 Ba2 3_555 . 15_455 95.079(14) Ba2 Ba1 Sn 3_555 . 1_455 62.957(9) Ba2 Ba1 Sn 3_555 . 10_545 121.240(10) Ba2 Ba1 Sn 3_555 . 10_555 61.417(8) Ba2 Ba1 O 3_555 . . 44.946(8) Ba2 Ba1 O 3_555 . 2_555 139.890(13) Ba2 Ba1 Ba2 11_545 . 5_555 119.705(9) Ba2 Ba1 Ba2 11_545 . 13_555 59.929(10) Ba2 Ba1 Ba2 11_545 . 7_555 84.808(14) Ba2 Ba1 Ba2 11_545 . 15_455 89.943(11) Ba2 Ba1 Sn 11_545 . 1_455 122.947(9) Ba2 Ba1 Sn 11_545 . 10_545 58.465(9) Ba2 Ba1 Sn 11_545 . 10_555 118.355(12) Ba2 Ba1 O 11_545 . . 129.711(15) Ba2 Ba1 O 11_545 . 2_555 44.997(8) Ba2 Ba1 Ba2 5_555 . 13_555 173.727(15) Ba2 Ba1 Ba2 5_555 . 7_555 60.035(9) Ba2 Ba1 Ba2 5_555 . 15_455 125.914(17) Ba2 Ba1 Sn 5_555 . 1_455 62.957(9) Ba2 Ba1 Sn 5_555 . 10_545 61.417(8) Ba2 Ba1 Sn 5_555 . 10_555 121.240(10) Ba2 Ba1 O 5_555 . . 44.946(8) Ba2 Ba1 O 5_555 . 2_555 139.890(13) Ba2 Ba1 Ba2 13_555 . 7_555 114.107(17) Ba2 Ba1 Ba2 13_555 . 15_455 60.035(9) Ba2 Ba1 Sn 13_555 . 1_455 122.947(9) Ba2 Ba1 Sn 13_555 . 10_545 118.355(12) Ba2 Ba1 Sn 13_555 . 10_555 58.465(9) Ba2 Ba1 O 13_555 . . 129.711(15) Ba2 Ba1 O 13_555 . 2_555 44.997(8) Ba2 Ba1 Ba2 7_555 . 15_455 173.727(15) Ba2 Ba1 Sn 7_555 . 1_455 122.947(9) Ba2 Ba1 Sn 7_555 . 10_545 58.465(9) Ba2 Ba1 Sn 7_555 . 10_555 118.355(12) Ba2 Ba1 O 7_555 . . 44.997(8) Ba2 Ba1 O 7_555 . 2_555 129.711(15) Ba2 Ba1 Sn 15_455 . 1_455 62.957(9) Ba2 Ba1 Sn 15_455 . 10_545 121.240(10) Ba2 Ba1 Sn 15_455 . 10_555 61.417(8) Ba2 Ba1 O 15_455 . . 139.890(13) Ba2 Ba1 O 15_455 . 2_555 44.946(8) Sn Ba1 Sn 1_455 . 10_545 92.534(14) Sn Ba1 Sn 1_455 . 10_555 92.534(14) Sn Ba1 O 1_455 . . 93.596(12) Sn Ba1 O 1_455 . 2_555 93.596(12) Sn Ba1 Sn 10_545 . 10_555 174.93(2) Sn Ba1 O 10_545 . . 89.8411(13) Sn Ba1 O 10_545 . 2_555 89.8411(13) Sn Ba1 O 10_555 . . 89.8411(13) Sn Ba1 O 10_555 . 2_555 89.8411(13) O Ba1 O . . 2_555 172.81(2) Ba1 Ba2 Ba1 . . 9_554 173.727(13) Ba1 Ba2 Ba1 . . 2_554 90.057(10) Ba1 Ba2 Ba1 . . 10_555 95.192(15) Ba1 Ba2 Ba2 . . 3_555 60.027(11) Ba1 Ba2 Ba2 . . 3_655 125.866(13) Ba1 Ba2 Ba2 . . 7_555 60.036(8) Ba1 Ba2 Ba2 . . 7_565 119.965(11) Ba1 Ba2 Sn . . . 63.717(16) Ba1 Ba2 Sn . . 9_454 117.759(15) Ba1 Ba2 Sn . . 2_654 120.594(9) Ba1 Ba2 Sn . . 10_555 60.762(11) Ba1 Ba2 O . . . 45.054(8) Ba1 Ba2 O . . 10_555 140.132(17) Ba1 Ba2 Ba1 9_554 . 2_554 84.921(14) Ba1 Ba2 Ba1 9_554 . 10_555 90.057(10) Ba1 Ba2 Ba2 9_554 . 3_555 113.987(14) Ba1 Ba2 Ba2 9_554 . 3_655 59.938(11) Ba1 Ba2 Ba2 9_554 . 7_555 119.935(12) Ba1 Ba2 Ba2 9_554 . 7_565 60.065(8) Ba1 Ba2 Sn 9_554 . . 122.139(15) Ba1 Ba2 Sn 9_554 . 9_454 56.294(16) Ba1 Ba2 Sn 9_554 . 2_654 59.244(11) Ba1 Ba2 Sn 9_554 . 10_555 119.130(9) Ba1 Ba2 O 9_554 . . 129.810(17) Ba1 Ba2 O 9_554 . 10_555 45.003(8) Ba1 Ba2 Ba1 2_554 . 10_555 173.727(13) Ba1 Ba2 Ba2 2_554 . 3_555 59.938(11) Ba1 Ba2 Ba2 2_554 . 3_655 113.987(14) Ba1 Ba2 Ba2 2_554 . 7_555 60.065(8) Ba1 Ba2 Ba2 2_554 . 7_565 119.935(12) Ba1 Ba2 Sn 2_554 . . 119.130(9) Ba1 Ba2 Sn 2_554 . 9_454 59.244(11) Ba1 Ba2 Sn 2_554 . 2_654 56.294(16) Ba1 Ba2 Sn 2_554 . 10_555 122.139(15) Ba1 Ba2 O 2_554 . . 45.003(8) Ba1 Ba2 O 2_554 . 10_555 129.810(17) Ba1 Ba2 Ba2 10_555 . 3_555 125.866(13) Ba1 Ba2 Ba2 10_555 . 3_655 60.027(11) Ba1 Ba2 Ba2 10_555 . 7_555 119.965(11) Ba1 Ba2 Ba2 10_555 . 7_565 60.036(8) Ba1 Ba2 Sn 10_555 . . 60.762(11) Ba1 Ba2 Sn 10_555 . 9_454 120.594(9) Ba1 Ba2 Sn 10_555 . 2_654 117.759(15) Ba1 Ba2 Sn 10_555 . 10_555 63.717(16) Ba1 Ba2 O 10_555 . . 140.132(17) Ba1 Ba2 O 10_555 . 10_555 45.054(8) Ba2 Ba2 Ba2 3_555 . 3_655 172.663(18) Ba2 Ba2 Ba2 3_555 . 7_555 90.0000(7) Ba2 Ba2 Ba2 3_555 . 7_565 90.0000(7) Ba2 Ba2 Sn 3_555 . . 123.692(15) Ba2 Ba2 Sn 3_555 . 9_454 57.732(13) Ba2 Ba2 Sn 3_555 . 2_654 116.193(16) Ba2 Ba2 Sn 3_555 . 10_555 62.201(13) Ba2 Ba2 O 3_555 . . 44.941(5) Ba2 Ba2 O 3_555 . 10_555 134.591(6) Ba2 Ba2 Ba2 3_655 . 7_555 90.0000(7) Ba2 Ba2 Ba2 3_655 . 7_565 90.0000(7) Ba2 Ba2 Sn 3_655 . . 62.201(13) Ba2 Ba2 Sn 3_655 . 9_454 116.193(16) Ba2 Ba2 Sn 3_655 . 2_654 57.732(13) Ba2 Ba2 Sn 3_655 . 10_555 123.692(15) Ba2 Ba2 O 3_655 . . 134.591(6) Ba2 Ba2 O 3_655 . 10_555 44.941(5) Ba2 Ba2 Ba2 7_555 . 7_565 180.0(5) Ba2 Ba2 Sn 7_555 . . 59.243(9) Ba2 Ba2 Sn 7_555 . 9_454 119.264(12) Ba2 Ba2 Sn 7_555 . 2_654 60.736(9) Ba2 Ba2 Sn 7_555 . 10_555 120.757(12) Ba2 Ba2 O 7_555 . . 45.059(5) Ba2 Ba2 O 7_555 . 10_555 134.941(5) Ba2 Ba2 Sn 7_565 . . 120.757(12) Ba2 Ba2 Sn 7_565 . 9_454 60.736(9) Ba2 Ba2 Sn 7_565 . 2_654 119.264(12) Ba2 Ba2 Sn 7_565 . 10_555 59.243(9) Ba2 Ba2 O 7_565 . . 134.941(5) Ba2 Ba2 O 7_565 . 10_555 45.059(5) Sn Ba2 Sn . . 9_454 177.390(13) Sn Ba2 Sn . . 2_654 89.944(12) Sn Ba2 Sn . . 10_555 92.666(16) Sn Ba2 O . . . 91.800(13) Sn Ba2 O . . 10_555 91.784(14) Sn Ba2 Sn 9_454 . 2_654 87.447(16) Sn Ba2 Sn 9_454 . 10_555 89.944(12) Sn Ba2 O 9_454 . . 88.132(13) Sn Ba2 O 9_454 . 10_555 88.117(13) Sn Ba2 Sn 2_654 . 10_555 177.390(13) Sn Ba2 O 2_654 . . 88.117(13) Sn Ba2 O 2_654 . 10_555 88.132(13) Sn Ba2 O 10_555 . . 91.784(14) Sn Ba2 O 10_555 . 10_555 91.800(13) O Ba2 O . . 10_555 174.81(2) Ba1 Sn Ba1 1_655 . 10_545 87.466(14) Ba1 Sn Ba1 1_655 . 10_555 87.466(14) Ba1 Sn Ba2 1_655 . . 120.770(11) Ba1 Sn Ba2 1_655 . 9_545 60.749(11) Ba1 Sn Ba2 1_655 . 3_655 60.749(11) Ba1 Sn Ba2 1_655 . 11_545 120.770(11) Ba1 Sn Ba2 1_655 . 5_655 60.749(11) Ba1 Sn Ba2 1_655 . 13_555 120.770(11) Ba1 Sn Ba2 1_655 . 7_555 120.770(11) Ba1 Sn Ba2 1_655 . 15_555 60.749(11) Ba1 Sn Ba1 10_545 . 10_555 174.93(3) Ba1 Sn Ba2 10_545 . . 122.243(12) Ba1 Sn Ba2 10_545 . 9_545 59.339(8) Ba1 Sn Ba2 10_545 . 3_655 117.824(12) Ba1 Sn Ba2 10_545 . 11_545 60.772(8) Ba1 Sn Ba2 10_545 . 5_655 59.339(8) Ba1 Sn Ba2 10_545 . 13_555 122.243(12) Ba1 Sn Ba2 10_545 . 7_555 60.772(8) Ba1 Sn Ba2 10_545 . 15_555 117.824(12) Ba1 Sn Ba2 10_555 . . 60.772(8) Ba1 Sn Ba2 10_555 . 9_545 117.824(12) Ba1 Sn Ba2 10_555 . 3_655 59.339(8) Ba1 Sn Ba2 10_555 . 11_545 122.243(12) Ba1 Sn Ba2 10_555 . 5_655 117.824(12) Ba1 Sn Ba2 10_555 . 13_555 60.772(8) Ba1 Sn Ba2 10_555 . 7_555 122.243(12) Ba1 Sn Ba2 10_555 . 15_555 59.339(8) Ba2 Sn Ba2 . . 9_545 177.390(14) Ba2 Sn Ba2 . . 3_655 60.067(9) Ba2 Sn Ba2 . . 11_545 118.46(2) Ba2 Sn Ba2 . . 5_655 90.056(11) Ba2 Sn Ba2 . . 13_555 87.334(16) Ba2 Sn Ba2 . . 7_555 61.514(12) Ba2 Sn Ba2 . . 15_555 119.933(9) Ba2 Sn Ba2 9_545 . 3_655 121.50(2) Ba2 Sn Ba2 9_545 . 11_545 60.067(9) Ba2 Sn Ba2 9_545 . 5_655 92.553(16) Ba2 Sn Ba2 9_545 . 13_555 90.056(11) Ba2 Sn Ba2 9_545 . 7_555 119.933(9) Ba2 Sn Ba2 9_545 . 15_555 58.528(11) Ba2 Sn Ba2 3_655 . 11_545 177.390(14) Ba2 Sn Ba2 3_655 . 5_655 58.528(11) Ba2 Sn Ba2 3_655 . 13_555 119.933(9) Ba2 Sn Ba2 3_655 . 7_555 90.056(11) Ba2 Sn Ba2 3_655 . 15_555 92.553(16) Ba2 Sn Ba2 11_545 . 5_655 119.933(9) Ba2 Sn Ba2 11_545 . 13_555 61.514(12) Ba2 Sn Ba2 11_545 . 7_555 87.334(16) Ba2 Sn Ba2 11_545 . 15_555 90.056(11) Ba2 Sn Ba2 5_655 . 13_555 177.390(14) Ba2 Sn Ba2 5_655 . 7_555 60.067(9) Ba2 Sn Ba2 5_655 . 15_555 121.50(2) Ba2 Sn Ba2 13_555 . 7_555 118.46(2) Ba2 Sn Ba2 13_555 . 15_555 60.067(9) Ba2 Sn Ba2 7_555 . 15_555 177.390(14) Ba1 O Ba1 . . 2_554 180.0(5) Ba1 O Ba2 . . . 89.949(13) Ba1 O Ba2 . . 3_555 90.051(13) Ba1 O Ba2 . . 5_555 90.051(13) Ba1 O Ba2 . . 7_555 89.949(13) Ba1 O Ba2 2_554 . . 90.051(13) Ba1 O Ba2 2_554 . 3_555 89.949(13) Ba1 O Ba2 2_554 . 5_555 89.949(13) Ba1 O Ba2 2_554 . 7_555 90.051(13) Ba2 O Ba2 . . 3_555 90.118(11) Ba2 O Ba2 . . 5_555 180.0(5) Ba2 O Ba2 . . 7_555 89.882(11) Ba2 O Ba2 3_555 . 5_555 89.882(11) Ba2 O Ba2 3_555 . 7_555 180.0(5) Ba2 O Ba2 5_555 . 7_555 90.118(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance Ba1 Ba2 . . 3.8421(7) Ba1 Ba2 . 9_445 3.8456(7) Ba1 Ba2 . 3_555 3.8456(7) Ba1 Ba2 . 11_545 3.8421(7) Ba1 Ba2 . 5_555 3.8456(7) Ba1 Ba2 . 13_555 3.8421(7) Ba1 Ba2 . 7_555 3.8421(7) Ba1 Ba2 . 15_455 3.8456(7) Ba1 Sn . 1_455 3.6667(14) Ba1 Sn . 10_545 3.8418(10) Ba1 Sn . 10_555 3.8418(10) Ba1 O . . 2.7194(6) Ba1 O . 2_555 2.7194(6) Ba2 Ba2 . 3_555 3.8459(10) Ba2 Ba2 . 3_655 3.8459(10) Ba2 Ba2 . 7_555 3.8380(10) Ba2 Ba2 . 7_565 3.8380(10) Ba2 Sn . . 3.7525(8) Ba2 Sn . 9_454 3.9257(8) Ba2 Sn . 2_654 3.9257(8) Ba2 Sn . 10_555 3.7525(8) Ba2 O . . 2.7167(5) Ba2 O . 10_555 2.7167(5)