#------------------------------------------------------------------------------ #$Date: 2025-02-09 19:01:10 +0100 (Sun, 09 Feb 2025) $ #$Revision: 297647 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023395.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_2023395 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_coeditor_code DK5032 _journal_date_accepted 2015-03-26 _journal_date_recd_electronic 2014-12-19 _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_category FA _journal_paper_doi 10.1107/S2052520615006150 _journal_volume 71 _journal_year 2015 _chemical_formula_moiety 'Ba3 Pb O' _chemical_formula_sum 'Ba3 O Pb' _chemical_formula_weight 635.2 _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 7.693(2) _cell_length_b 7.693(2) _cell_length_c 10.880(3) _cell_measurement_reflns_used 1917 _cell_measurement_temperature 100 _cell_measurement_theta_max 36.78 _cell_measurement_theta_min 3.75 _cell_volume 643.9(3) _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 0.99 _diffrn_measured_fraction_theta_max 0.99 _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 0.0354 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _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 6195 _diffrn_reflns_theta_full 37.03 _diffrn_reflns_theta_max 37.03 _diffrn_reflns_theta_min 3.24 _exptl_absorpt_coefficient_mu 44.033 _exptl_absorpt_correction_T_max 0.275 _exptl_absorpt_correction_T_min 0.132 _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 6.5525 _exptl_crystal_description block _exptl_crystal_F_000 1032 _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.020 _refine_diff_density_max 1.37 _refine_diff_density_min -2.23 _refine_ls_extinction_coef 86E1(3) _refine_ls_extinction_method 'B-C type 2 (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_ref 1.17 _refine_ls_number_constraints 0 _refine_ls_number_parameters 24 _refine_ls_number_reflns 3139 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0340 _refine_ls_R_factor_gt 0.0320 _refine_ls_shift/su_max 0.0084 _refine_ls_shift/su_mean 0.0014 _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 0.0348 _refine_ls_wR_factor_ref 0.0350 _reflns_number_gt 3005 _reflns_number_total 3139 _reflns_threshold_expression I>2\s(I) _cod_data_source_file dk5032sup1.cif _cod_data_source_block Ba3PbO_100K _cod_original_sg_symbol_Hall '-I -2xc;-2y;-2zc' _cod_original_formula_sum 'Ba3 O1 Pb1' _cod_database_code 2023395 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 -0.01880(12) 0 0.25 0.0101(2) Uani d . 1 . . Ba Ba2 0.25 0.25 0.00941(7) 0.0118(3) Uani d . 1 . . Pb Pb 0.49967(11) 0 0.25 0.00608(17) Uani d . 1 . . O O 0 0 0 0.008(4) 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 0.0079(3) 0.0151(5) 0.0072(4) 0 0 0 Ba Ba2 0.0114(5) 0.0115(5) 0.0126(3) -0.00595(15) 0 0 Ba Pb 0.0045(3) 0.0059(3) 0.0078(3) 0 0 0 Pb O 0.004(6) 0.011(7) 0.010(6) 0 0.001(4) 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' Pb -3.3944 10.1111 '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_445 174.73(2) Ba2 Ba1 Ba2 . . 3_555 60.022(17) Ba2 Ba1 Ba2 . . 11_545 115.04(3) Ba2 Ba1 Ba2 . . 5_555 89.96(2) Ba2 Ba1 Ba2 . . 13_555 85.66(3) Ba2 Ba1 Ba2 . . 7_555 59.929(19) Ba2 Ba1 Ba2 . . 15_455 119.792(18) Ba2 Ba1 Pb . . 1_455 122.481(15) Ba2 Ba1 Pb . . . 57.519(15) Ba2 Ba1 Pb . . 10_545 118.592(18) Ba2 Ba1 Pb . . 10_555 58.693(13) Ba2 Ba1 O . . . 44.979(14) Ba2 Ba1 O . . 2_555 130.57(3) Ba2 Ba1 Ba2 9_445 . 3_555 124.98(3) Ba2 Ba1 Ba2 9_445 . 11_545 60.022(17) Ba2 Ba1 Ba2 9_445 . 5_555 94.27(3) Ba2 Ba1 Ba2 9_445 . 13_555 89.96(2) Ba2 Ba1 Ba2 9_445 . 7_555 119.792(18) Ba2 Ba1 Ba2 9_445 . 15_455 59.928(19) Ba2 Ba1 Pb 9_445 . 1_455 62.491(15) Ba2 Ba1 Pb 9_445 . . 117.509(15) Ba2 Ba1 Pb 9_445 . 10_545 61.221(12) Ba2 Ba1 Pb 9_445 . 10_555 121.114(16) Ba2 Ba1 O 9_445 . . 139.15(2) Ba2 Ba1 O 9_445 . 2_555 44.978(14) Ba2 Ba1 Ba2 3_555 . 11_545 174.73(2) Ba2 Ba1 Ba2 3_555 . 5_555 59.928(19) Ba2 Ba1 Ba2 3_555 . 13_555 119.792(18) Ba2 Ba1 Ba2 3_555 . 7_555 89.96(2) Ba2 Ba1 Ba2 3_555 . 15_455 94.27(3) Ba2 Ba1 Pb 3_555 . 1_455 62.491(15) Ba2 Ba1 Pb 3_555 . . 117.509(15) Ba2 Ba1 Pb 3_555 . 10_545 121.114(16) Ba2 Ba1 Pb 3_555 . 10_555 61.221(12) Ba2 Ba1 O 3_555 . . 44.978(14) Ba2 Ba1 O 3_555 . 2_555 139.15(2) Ba2 Ba1 Ba2 11_545 . 5_555 119.792(18) Ba2 Ba1 Ba2 11_545 . 13_555 59.929(19) Ba2 Ba1 Ba2 11_545 . 7_555 85.66(3) Ba2 Ba1 Ba2 11_545 . 15_455 89.96(2) Ba2 Ba1 Pb 11_545 . 1_455 122.481(15) Ba2 Ba1 Pb 11_545 . . 57.519(15) Ba2 Ba1 Pb 11_545 . 10_545 58.693(13) Ba2 Ba1 Pb 11_545 . 10_555 118.592(18) Ba2 Ba1 O 11_545 . . 130.57(3) Ba2 Ba1 O 11_545 . 2_555 44.979(14) Ba2 Ba1 Ba2 5_555 . 13_555 174.73(2) Ba2 Ba1 Ba2 5_555 . 7_555 60.022(17) Ba2 Ba1 Ba2 5_555 . 15_455 124.98(3) Ba2 Ba1 Pb 5_555 . 1_455 62.491(15) Ba2 Ba1 Pb 5_555 . . 117.509(15) Ba2 Ba1 Pb 5_555 . 10_545 61.221(12) Ba2 Ba1 Pb 5_555 . 10_555 121.114(16) Ba2 Ba1 O 5_555 . . 44.978(14) Ba2 Ba1 O 5_555 . 2_555 139.15(2) Ba2 Ba1 Ba2 13_555 . 7_555 115.04(3) Ba2 Ba1 Ba2 13_555 . 15_455 60.022(17) Ba2 Ba1 Pb 13_555 . 1_455 122.481(15) Ba2 Ba1 Pb 13_555 . . 57.519(15) Ba2 Ba1 Pb 13_555 . 10_545 118.592(18) Ba2 Ba1 Pb 13_555 . 10_555 58.693(13) Ba2 Ba1 O 13_555 . . 130.57(3) Ba2 Ba1 O 13_555 . 2_555 44.979(14) Ba2 Ba1 Ba2 7_555 . 15_455 174.73(2) Ba2 Ba1 Pb 7_555 . 1_455 122.481(15) Ba2 Ba1 Pb 7_555 . . 57.519(15) Ba2 Ba1 Pb 7_555 . 10_545 58.693(13) Ba2 Ba1 Pb 7_555 . 10_555 118.592(18) Ba2 Ba1 O 7_555 . . 44.979(14) Ba2 Ba1 O 7_555 . 2_555 130.57(3) Ba2 Ba1 Pb 15_455 . 1_455 62.491(15) Ba2 Ba1 Pb 15_455 . . 117.509(15) Ba2 Ba1 Pb 15_455 . 10_545 121.114(16) Ba2 Ba1 Pb 15_455 . 10_555 61.221(12) Ba2 Ba1 O 15_455 . . 139.15(2) Ba2 Ba1 O 15_455 . 2_555 44.978(14) Pb Ba1 Pb 1_455 . . 180.0(5) Pb Ba1 Pb 1_455 . 10_545 92.191(19) Pb Ba1 Pb 1_455 . 10_555 92.191(19) Pb Ba1 O 1_455 . . 93.04(2) Pb Ba1 O 1_455 . 2_555 93.04(2) Pb Ba1 Pb . . 10_545 87.809(19) Pb Ba1 Pb . . 10_555 87.809(19) Pb Ba1 O . . . 86.96(2) Pb Ba1 O . . 2_555 86.96(2) Pb Ba1 Pb 10_545 . 10_555 175.62(3) Pb Ba1 O 10_545 . . 89.8837(17) Pb Ba1 O 10_545 . 2_555 89.8837(17) Pb Ba1 O 10_555 . . 89.8837(17) Pb Ba1 O 10_555 . 2_555 89.8837(17) O Ba1 O . . 2_555 173.91(4) Ba1 Ba2 Ba1 . . 9_554 174.73(2) Ba1 Ba2 Ba1 . . 2_554 90.04(2) Ba1 Ba2 Ba1 . . 10_555 94.34(3) Ba1 Ba2 Ba2 . . 3_555 59.990(18) Ba1 Ba2 Ba2 . . 3_655 124.92(2) Ba1 Ba2 Ba2 . . 7_555 60.035(13) Ba1 Ba2 Ba2 . . 7_565 119.965(18) Ba1 Ba2 Pb . . . 63.08(3) Ba1 Ba2 Pb . . 9_454 118.07(2) Ba1 Ba2 Pb . . 2_654 120.538(17) Ba1 Ba2 Pb . . 10_555 60.637(19) Ba1 Ba2 O . . . 45.022(14) Ba1 Ba2 O . . 10_555 139.28(3) Ba1 Ba2 Ba1 9_554 . 2_554 85.73(3) Ba1 Ba2 Ba1 9_554 . 10_555 90.04(2) Ba1 Ba2 Ba2 9_554 . 3_555 114.98(2) Ba1 Ba2 Ba2 9_554 . 3_655 59.988(17) Ba1 Ba2 Ba2 9_554 . 7_555 119.964(19) Ba1 Ba2 Ba2 9_554 . 7_565 60.036(14) Ba1 Ba2 Pb 9_554 . . 121.86(2) Ba1 Ba2 Pb 9_554 . 9_454 56.93(2) Ba1 Ba2 Pb 9_554 . 2_654 59.372(19) Ba1 Ba2 Pb 9_554 . 10_555 119.273(17) Ba1 Ba2 O 9_554 . . 130.67(3) Ba1 Ba2 O 9_554 . 10_555 45.021(14) Ba1 Ba2 Ba1 2_554 . 10_555 174.73(2) Ba1 Ba2 Ba2 2_554 . 3_555 59.988(17) Ba1 Ba2 Ba2 2_554 . 3_655 114.98(2) Ba1 Ba2 Ba2 2_554 . 7_555 60.036(14) Ba1 Ba2 Ba2 2_554 . 7_565 119.964(19) Ba1 Ba2 Pb 2_554 . . 119.273(17) Ba1 Ba2 Pb 2_554 . 9_454 59.372(19) Ba1 Ba2 Pb 2_554 . 2_654 56.93(2) Ba1 Ba2 Pb 2_554 . 10_555 121.86(2) Ba1 Ba2 O 2_554 . . 45.021(14) Ba1 Ba2 O 2_554 . 10_555 130.67(3) Ba1 Ba2 Ba2 10_555 . 3_555 124.92(2) Ba1 Ba2 Ba2 10_555 . 3_655 59.990(18) Ba1 Ba2 Ba2 10_555 . 7_555 119.965(18) Ba1 Ba2 Ba2 10_555 . 7_565 60.035(13) Ba1 Ba2 Pb 10_555 . . 60.637(19) Ba1 Ba2 Pb 10_555 . 9_454 120.538(17) Ba1 Ba2 Pb 10_555 . 2_654 118.07(2) Ba1 Ba2 Pb 10_555 . 10_555 63.08(3) Ba1 Ba2 O 10_555 . . 139.28(3) Ba1 Ba2 O 10_555 . 10_555 45.022(14) Ba2 Ba2 Ba2 3_555 . 3_655 173.91(3) Ba2 Ba2 Ba2 3_555 . 7_555 90.0000(8) Ba2 Ba2 Ba2 3_555 . 7_565 90.0000(8) Ba2 Ba2 Pb 3_555 . . 123.03(2) Ba2 Ba2 Pb 3_555 . 9_454 58.081(16) Ba2 Ba2 Pb 3_555 . 2_654 116.89(2) Ba2 Ba2 Pb 3_555 . 10_555 61.874(17) Ba2 Ba2 O 3_555 . . 44.959(11) Ba2 Ba2 O 3_555 . 10_555 134.717(11) Ba2 Ba2 Ba2 3_655 . 7_555 90.0000(8) Ba2 Ba2 Ba2 3_655 . 7_565 90.0000(8) Ba2 Ba2 Pb 3_655 . . 61.874(17) Ba2 Ba2 Pb 3_655 . 9_454 116.89(2) Ba2 Ba2 Pb 3_655 . 2_654 58.081(16) Ba2 Ba2 Pb 3_655 . 10_555 123.03(2) Ba2 Ba2 O 3_655 . . 134.717(11) Ba2 Ba2 O 3_655 . 10_555 44.959(11) Ba2 Ba2 Ba2 7_555 . 7_565 180.0(5) Ba2 Ba2 Pb 7_555 . . 59.359(13) Ba2 Ba2 Pb 7_555 . 9_454 119.375(18) Ba2 Ba2 Pb 7_555 . 2_654 60.625(13) Ba2 Ba2 Pb 7_555 . 10_555 120.641(18) Ba2 Ba2 O 7_555 . . 45.041(11) Ba2 Ba2 O 7_555 . 10_555 134.960(11) Ba2 Ba2 Pb 7_565 . . 120.641(18) Ba2 Ba2 Pb 7_565 . 9_454 60.625(13) Ba2 Ba2 Pb 7_565 . 2_654 119.375(18) Ba2 Ba2 Pb 7_565 . 10_555 59.359(13) Ba2 Ba2 O 7_565 . . 134.960(11) Ba2 Ba2 O 7_565 . 10_555 45.041(11) Pb Ba2 Pb . . 9_454 177.880(18) Pb Ba2 Pb . . 2_654 89.96(2) Pb Ba2 Pb . . 10_555 92.16(3) Pb Ba2 O . . . 91.47(2) Pb Ba2 O . . 10_555 91.52(2) Pb Ba2 Pb 9_454 . 2_654 87.92(3) Pb Ba2 Pb 9_454 . 10_555 89.96(2) Pb Ba2 O 9_454 . . 88.42(2) Pb Ba2 O 9_454 . 10_555 88.48(2) Pb Ba2 Pb 2_654 . 10_555 177.880(18) Pb Ba2 O 2_654 . . 88.48(2) Pb Ba2 O 2_654 . 10_555 88.42(2) Pb Ba2 O 10_555 . . 91.52(2) Pb Ba2 O 10_555 . 10_555 91.47(2) O Ba2 O . . 10_555 175.69(3) Ba1 Pb Ba1 . . 1_655 180.0(5) Ba1 Pb Ba1 . . 10_545 92.191(19) Ba1 Pb Ba1 . . 10_555 92.191(19) Ba1 Pb Ba2 . . . 59.404(15) Ba1 Pb Ba2 . . 9_545 119.417(14) Ba1 Pb Ba2 . . 3_655 119.417(14) Ba1 Pb Ba2 . . 11_545 59.404(15) Ba1 Pb Ba2 . . 5_655 119.417(14) Ba1 Pb Ba2 . . 13_555 59.404(15) Ba1 Pb Ba2 . . 7_555 59.404(15) Ba1 Pb Ba2 . . 15_555 119.417(14) Ba1 Pb Ba1 1_655 . 10_545 87.809(19) Ba1 Pb Ba1 1_655 . 10_555 87.809(19) Ba1 Pb Ba2 1_655 . . 120.596(15) Ba1 Pb Ba2 1_655 . 9_545 60.583(14) Ba1 Pb Ba2 1_655 . 3_655 60.583(14) Ba1 Pb Ba2 1_655 . 11_545 120.596(15) Ba1 Pb Ba2 1_655 . 5_655 60.583(14) Ba1 Pb Ba2 1_655 . 13_555 120.596(15) Ba1 Pb Ba2 1_655 . 7_555 120.596(15) Ba1 Pb Ba2 1_655 . 15_555 60.583(14) Ba1 Pb Ba1 10_545 . 10_555 175.62(3) Ba1 Pb Ba2 10_545 . . 121.920(17) Ba1 Pb Ba2 10_545 . 9_545 59.407(13) Ba1 Pb Ba2 10_545 . 3_655 118.124(17) Ba1 Pb Ba2 10_545 . 11_545 60.671(13) Ba1 Pb Ba2 10_545 . 5_655 59.407(13) Ba1 Pb Ba2 10_545 . 13_555 121.920(17) Ba1 Pb Ba2 10_545 . 7_555 60.671(13) Ba1 Pb Ba2 10_545 . 15_555 118.124(17) Ba1 Pb Ba2 10_555 . . 60.671(13) Ba1 Pb Ba2 10_555 . 9_545 118.124(17) Ba1 Pb Ba2 10_555 . 3_655 59.407(13) Ba1 Pb Ba2 10_555 . 11_545 121.920(17) Ba1 Pb Ba2 10_555 . 5_655 118.124(17) Ba1 Pb Ba2 10_555 . 13_555 60.671(13) Ba1 Pb Ba2 10_555 . 7_555 121.920(17) Ba1 Pb Ba2 10_555 . 15_555 59.407(13) Ba2 Pb Ba2 . . 9_545 177.880(16) Ba2 Pb Ba2 . . 3_655 60.045(18) Ba2 Pb Ba2 . . 11_545 118.81(3) Ba2 Pb Ba2 . . 5_655 90.04(2) Ba2 Pb Ba2 . . 13_555 87.84(3) Ba2 Pb Ba2 . . 7_555 61.282(19) Ba2 Pb Ba2 . . 15_555 119.955(18) Ba2 Pb Ba2 9_545 . 3_655 121.17(3) Ba2 Pb Ba2 9_545 . 11_545 60.045(18) Ba2 Pb Ba2 9_545 . 5_655 92.08(3) Ba2 Pb Ba2 9_545 . 13_555 90.04(2) Ba2 Pb Ba2 9_545 . 7_555 119.955(18) Ba2 Pb Ba2 9_545 . 15_555 58.749(19) Ba2 Pb Ba2 3_655 . 11_545 177.880(16) Ba2 Pb Ba2 3_655 . 5_655 58.749(19) Ba2 Pb Ba2 3_655 . 13_555 119.955(18) Ba2 Pb Ba2 3_655 . 7_555 90.04(2) Ba2 Pb Ba2 3_655 . 15_555 92.08(3) Ba2 Pb Ba2 11_545 . 5_655 119.955(18) Ba2 Pb Ba2 11_545 . 13_555 61.282(19) Ba2 Pb Ba2 11_545 . 7_555 87.84(3) Ba2 Pb Ba2 11_545 . 15_555 90.04(2) Ba2 Pb Ba2 5_655 . 13_555 177.880(16) Ba2 Pb Ba2 5_655 . 7_555 60.045(18) Ba2 Pb Ba2 5_655 . 15_555 121.17(3) Ba2 Pb Ba2 13_555 . 7_555 118.81(3) Ba2 Pb Ba2 13_555 . 15_555 60.045(18) Ba2 Pb Ba2 7_555 . 15_555 177.880(16) Ba1 O Ba1 . . 2_554 180.0(5) Ba1 O Ba2 . . . 90.00(2) Ba1 O Ba2 . . 3_555 90.00(2) Ba1 O Ba2 . . 5_555 90.00(2) Ba1 O Ba2 . . 7_555 90.00(2) Ba1 O Ba2 2_554 . . 90.00(2) Ba1 O Ba2 2_554 . 3_555 90.00(2) Ba1 O Ba2 2_554 . 5_555 90.00(2) Ba1 O Ba2 2_554 . 7_555 90.00(2) Ba2 O Ba2 . . 3_555 90.08(2) Ba2 O Ba2 . . 5_555 180.0(5) Ba2 O Ba2 . . 7_555 89.92(2) Ba2 O Ba2 3_555 . 5_555 89.92(2) Ba2 O Ba2 3_555 . 7_555 180.0(5) Ba2 O Ba2 5_555 . 7_555 90.08(2) 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 . . 3.8506(14) Ba1 Ba2 . 9_445 3.8507(15) Ba1 Ba2 . 3_555 3.8507(15) Ba1 Ba2 . 11_545 3.8506(14) Ba1 Ba2 . 5_555 3.8507(15) Ba1 Ba2 . 13_555 3.8506(14) Ba1 Ba2 . 7_555 3.8506(14) Ba1 Ba2 . 15_455 3.8507(15) Ba1 Pb . 1_455 3.704(2) Ba1 Pb . . 3.989(2) Ba1 Pb . 10_545 3.849(2) Ba1 Pb . 10_555 3.849(2) Ba1 O . . 2.7238(15) Ba1 O . 2_555 2.7238(15) Ba2 Ba2 . 3_555 3.852(2) Ba2 Ba2 . 3_655 3.852(2) Ba2 Ba2 . 7_555 3.846(2) Ba2 Ba2 . 7_565 3.846(2) Ba2 Pb . . 3.7736(14) Ba2 Pb . 9_454 3.9208(15) Ba2 Pb . 2_654 3.9208(15) Ba2 Pb . 10_555 3.7736(14) Ba2 O . . 2.7218(10) Ba2 O . 10_555 2.7218(10)