#------------------------------------------------------------------------------ #$Date: 2025-07-01 13:44:25 +0300 (Tue, 01 Jul 2025) $ #$Revision: 1119 $ #$URL: svn://localhost/testcod/cif/2/00/00/2000018.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_2000018 loop_ _publ_author_name 'Strange, Nicholas A.' 'Bell, Robert T.' 'Park, James Eujin' 'Stone, Kevin H.' 'Coker, Eric N.' 'Ginley, David S.' _publ_section_title ; Formation of Ba3Nb0.75Mn2.25O9-6H during thermochemical reduction of Ba4NbMn3O12-12R ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 469 _journal_page_last 473 _journal_paper_doi 10.1107/S2056989023003213 _journal_volume 79 _journal_year 2023 _chemical_formula_sum 'Ba0.999 Mn0.333 Nb0.666 O2.997' _chemical_formula_weight 265.5748 _space_group_crystal_system cubic _space_group_IT_number 225 _space_group_name_Hall '-F 4 2 3' _space_group_name_H-M_alt 'F m -3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 8.2380(5) _cell_length_b 8.2380(5) _cell_length_c 8.2380(5) _cell_measurement_reflns_used 665 _cell_measurement_temperature 300 _cell_measurement_theta_max 41.75 _cell_measurement_theta_min 2.5 _cell_volume 559.07(6) _diffrn_ambient_temperature 300 _diffrn_measured_fraction_theta_full 52 _diffrn_measurement_device_type SSRL_beamline_2-1 _diffrn_radiation_wavelength 0.729276500 _exptl_absorpt_coefficient_mu 19.125 _exptl_crystal_density_diffrn 6.3104(11) _pd_block_diffractogram_id Bell_BNM_1350_0ppmO2_scan1 _pd_block_id barium_niobiumV_manganeseII_oxide _pd_phase_name (Ba3MnNb2O9)0.333 _cod_data_source_file wm5677sup2.txt _cod_data_source_block barium_niobiumV_manganeseII_oxide _cod_original_cell_volume 559.07(10) _cod_original_sg_symbol_H-M Fm-3m _cod_original_formula_sum (Ba3MnNb2O9)0.333 _cod_database_code 2000018 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z ' 2 '-x, -y, z ' 3 '-x, -z, -y ' 4 '-x, -z, y ' 5 '-x, z, -y ' 6 '-x, z, y ' 7 '-x, y, -z ' 8 '-x, y, z ' 9 '-y, -x, -z ' 10 '-y, -x, z ' 11 '-y, -z, -x ' 12 '-y, -z, x ' 13 '-y, z, -x ' 14 '-y, z, x ' 15 '-y, x, -z ' 16 '-y, x, z ' 17 '-z, -x, -y ' 18 '-z, -x, y ' 19 '-z, -y, -x ' 20 '-z, -y, x ' 21 '-z, y, -x ' 22 '-z, y, x ' 23 '-z, x, -y ' 24 '-z, x, y ' 25 'z, -x, -y ' 26 'z, -x, y ' 27 'z, -y, -x ' 28 'z, -y, x ' 29 'z, y, -x ' 30 'z, y, x ' 31 'z, x, -y ' 32 'z, x, y ' 33 'y, -x, -z ' 34 'y, -x, z ' 35 'y, -z, -x ' 36 'y, -z, x ' 37 'y, z, -x ' 38 'y, z, x ' 39 'y, x, -z ' 40 'y, x, z ' 41 'x, -y, -z ' 42 'x, -y, z ' 43 'x, -z, -y ' 44 'x, -z, y ' 45 'x, z, -y ' 46 'x, z, y ' 47 'x, y, -z ' 48 '-x, -y, -z ' 49 'x+1/2, y+1/2, z ' 50 '-x+1/2, -y+1/2, z ' 51 '-x+1/2, -z+1/2, -y ' 52 '-x+1/2, -z+1/2, y ' 53 '-x+1/2, z+1/2, -y ' 54 '-x+1/2, z+1/2, y ' 55 '-x+1/2, y+1/2, -z ' 56 '-x+1/2, y+1/2, z ' 57 '-y+1/2, -x+1/2, -z ' 58 '-y+1/2, -x+1/2, z ' 59 '-y+1/2, -z+1/2, -x ' 60 '-y+1/2, -z+1/2, x ' 61 '-y+1/2, z+1/2, -x ' 62 '-y+1/2, z+1/2, x ' 63 '-y+1/2, x+1/2, -z ' 64 '-y+1/2, x+1/2, z ' 65 '-z+1/2, -x+1/2, -y ' 66 '-z+1/2, -x+1/2, y ' 67 '-z+1/2, -y+1/2, -x ' 68 '-z+1/2, -y+1/2, x ' 69 '-z+1/2, y+1/2, -x ' 70 '-z+1/2, y+1/2, x ' 71 '-z+1/2, x+1/2, -y ' 72 '-z+1/2, x+1/2, y ' 73 'z+1/2, -x+1/2, -y ' 74 'z+1/2, -x+1/2, y ' 75 'z+1/2, -y+1/2, -x ' 76 'z+1/2, -y+1/2, x ' 77 'z+1/2, y+1/2, -x ' 78 'z+1/2, y+1/2, x ' 79 'z+1/2, x+1/2, -y ' 80 'z+1/2, x+1/2, y ' 81 'y+1/2, -x+1/2, -z ' 82 'y+1/2, -x+1/2, z ' 83 'y+1/2, -z+1/2, -x ' 84 'y+1/2, -z+1/2, x ' 85 'y+1/2, z+1/2, -x ' 86 'y+1/2, z+1/2, x ' 87 'y+1/2, x+1/2, -z ' 88 'y+1/2, x+1/2, z ' 89 'x+1/2, -y+1/2, -z ' 90 'x+1/2, -y+1/2, z ' 91 'x+1/2, -z+1/2, -y ' 92 'x+1/2, -z+1/2, y ' 93 'x+1/2, z+1/2, -y ' 94 'x+1/2, z+1/2, y ' 95 'x+1/2, y+1/2, -z ' 96 '-x+1/2, -y+1/2, -z ' 97 'x+1/2, y, z+1/2 ' 98 '-x+1/2, -y, z+1/2 ' 99 '-x+1/2, -z, -y+1/2 ' 100 '-x+1/2, -z, y+1/2 ' 101 '-x+1/2, z, -y+1/2 ' 102 '-x+1/2, z, y+1/2 ' 103 '-x+1/2, y, -z+1/2 ' 104 '-x+1/2, y, z+1/2 ' 105 '-y+1/2, -x, -z+1/2 ' 106 '-y+1/2, -x, z+1/2 ' 107 '-y+1/2, -z, -x+1/2 ' 108 '-y+1/2, -z, x+1/2 ' 109 '-y+1/2, z, -x+1/2 ' 110 '-y+1/2, z, x+1/2 ' 111 '-y+1/2, x, -z+1/2 ' 112 '-y+1/2, x, z+1/2 ' 113 '-z+1/2, -x, -y+1/2 ' 114 '-z+1/2, -x, y+1/2 ' 115 '-z+1/2, -y, -x+1/2 ' 116 '-z+1/2, -y, x+1/2 ' 117 '-z+1/2, y, -x+1/2 ' 118 '-z+1/2, y, x+1/2 ' 119 '-z+1/2, x, -y+1/2 ' 120 '-z+1/2, x, y+1/2 ' 121 'z+1/2, -x, -y+1/2 ' 122 'z+1/2, -x, y+1/2 ' 123 'z+1/2, -y, -x+1/2 ' 124 'z+1/2, -y, x+1/2 ' 125 'z+1/2, y, -x+1/2 ' 126 'z+1/2, y, x+1/2 ' 127 'z+1/2, x, -y+1/2 ' 128 'z+1/2, x, y+1/2 ' 129 'y+1/2, -x, -z+1/2 ' 130 'y+1/2, -x, z+1/2 ' 131 'y+1/2, -z, -x+1/2 ' 132 'y+1/2, -z, x+1/2 ' 133 'y+1/2, z, -x+1/2 ' 134 'y+1/2, z, x+1/2 ' 135 'y+1/2, x, -z+1/2 ' 136 'y+1/2, x, z+1/2 ' 137 'x+1/2, -y, -z+1/2 ' 138 'x+1/2, -y, z+1/2 ' 139 'x+1/2, -z, -y+1/2 ' 140 'x+1/2, -z, y+1/2 ' 141 'x+1/2, z, -y+1/2 ' 142 'x+1/2, z, y+1/2 ' 143 'x+1/2, y, -z+1/2 ' 144 '-x+1/2, -y, -z+1/2 ' 145 'x, y+1/2, z+1/2 ' 146 '-x, -y+1/2, z+1/2 ' 147 '-x, -z+1/2, -y+1/2 ' 148 '-x, -z+1/2, y+1/2 ' 149 '-x, z+1/2, -y+1/2 ' 150 '-x, z+1/2, y+1/2 ' 151 '-x, y+1/2, -z+1/2 ' 152 '-x, y+1/2, z+1/2 ' 153 '-y, -x+1/2, -z+1/2 ' 154 '-y, -x+1/2, z+1/2 ' 155 '-y, -z+1/2, -x+1/2 ' 156 '-y, -z+1/2, x+1/2 ' 157 '-y, z+1/2, -x+1/2 ' 158 '-y, z+1/2, x+1/2 ' 159 '-y, x+1/2, -z+1/2 ' 160 '-y, x+1/2, z+1/2 ' 161 '-z, -x+1/2, -y+1/2 ' 162 '-z, -x+1/2, y+1/2 ' 163 '-z, -y+1/2, -x+1/2 ' 164 '-z, -y+1/2, x+1/2 ' 165 '-z, y+1/2, -x+1/2 ' 166 '-z, y+1/2, x+1/2 ' 167 '-z, x+1/2, -y+1/2 ' 168 '-z, x+1/2, y+1/2 ' 169 'z, -x+1/2, -y+1/2 ' 170 'z, -x+1/2, y+1/2 ' 171 'z, -y+1/2, -x+1/2 ' 172 'z, -y+1/2, x+1/2 ' 173 'z, y+1/2, -x+1/2 ' 174 'z, y+1/2, x+1/2 ' 175 'z, x+1/2, -y+1/2 ' 176 'z, x+1/2, y+1/2 ' 177 'y, -x+1/2, -z+1/2 ' 178 'y, -x+1/2, z+1/2 ' 179 'y, -z+1/2, -x+1/2 ' 180 'y, -z+1/2, x+1/2 ' 181 'y, z+1/2, -x+1/2 ' 182 'y, z+1/2, x+1/2 ' 183 'y, x+1/2, -z+1/2 ' 184 'y, x+1/2, z+1/2 ' 185 'x, -y+1/2, -z+1/2 ' 186 'x, -y+1/2, z+1/2 ' 187 'x, -z+1/2, -y+1/2 ' 188 'x, -z+1/2, y+1/2 ' 189 'x, z+1/2, -y+1/2 ' 190 'x, z+1/2, y+1/2 ' 191 'x, y+1/2, -z+1/2 ' 192 '-x, -y+1/2, -z+1/2 ' loop_ _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Ba1 Ba+2 8 0.25 0.25 0.25 1 0.48341 Nb1 Nb+5 4 0 0 0 0.3333 0.48341 Mn1 Mn+2 4 0 0 0 0.6667 0.48341 Nb2 Nb+5 4 0.5 0.5 0.5 1 0.48341 O1 O-2 24 0.247 0 0 1 0.48341 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 O1 Ba1 O1 59.205 107_555 1_555 98_555 O1 Ba1 O1 179.028 155_555 1_555 107_555 O1 Ba1 O1 119.998 155_555 1_555 98_555 O1 Ba1 O1 59.205 153_555 1_555 155_555 O1 Ba1 O1 119.998 153_555 1_555 107_555 O1 Ba1 O1 60.793 153_555 1_555 98_555 O1 Ba1 O1 119.998 50_555 1_555 153_555 O1 Ba1 O1 60.793 50_555 1_555 155_555 O1 Ba1 O1 119.998 50_555 1_555 107_555 O1 Ba1 O1 179.028 50_555 1_555 98_555 O1 Ba1 O1 59.205 57_555 1_555 50_555 O1 Ba1 O1 179.028 57_555 1_555 153_555 O1 Ba1 O1 119.998 57_555 1_555 155_555 O1 Ba1 O1 60.793 57_555 1_555 107_555 O1 Ba1 O1 119.998 57_555 1_555 98_555 O1 Ba1 O1 60.793 1_555 1_555 57_555 O1 Ba1 O1 90.004 1_555 1_555 50_555 O1 Ba1 O1 119.998 1_555 1_555 153_555 O1 Ba1 O1 119.998 1_555 1_555 155_555 O1 Ba1 O1 60.793 1_555 1_555 107_555 O1 Ba1 O1 90.004 1_555 1_555 98_555 O1 Ba1 O1 119.998 111_555 1_555 1_555 O1 Ba1 O1 90.004 111_555 1_555 57_555 O1 Ba1 O1 119.998 111_555 1_555 50_555 O1 Ba1 O1 90.004 111_555 1_555 153_555 O1 Ba1 O1 119.998 111_555 1_555 155_555 O1 Ba1 O1 59.205 111_555 1_555 107_555 O1 Ba1 O1 59.205 111_555 1_555 98_555 O1 Ba1 O1 60.793 145_555 1_555 111_555 O1 Ba1 O1 179.028 145_555 1_555 1_555 O1 Ba1 O1 119.998 145_555 1_555 57_555 O1 Ba1 O1 90.004 145_555 1_555 50_555 O1 Ba1 O1 59.205 145_555 1_555 153_555 O1 Ba1 O1 59.205 145_555 1_555 155_555 O1 Ba1 O1 119.998 145_555 1_555 107_555 O1 Ba1 O1 90.004 145_555 1_555 98_555 O1 Ba1 O1 119.998 15_555 1_555 145_555 O1 Ba1 O1 179.028 15_555 1_555 111_555 O1 Ba1 O1 59.205 15_555 1_555 1_555 O1 Ba1 O1 90.004 15_555 1_555 57_555 O1 Ba1 O1 60.793 15_555 1_555 50_555 O1 Ba1 O1 90.004 15_555 1_555 153_555 O1 Ba1 O1 60.793 15_555 1_555 155_555 O1 Ba1 O1 119.998 15_555 1_555 107_555 O1 Ba1 O1 119.998 15_555 1_555 98_555 O1 Ba1 O1 59.205 12_555 1_555 15_555 O1 Ba1 O1 119.998 12_555 1_555 145_555 O1 Ba1 O1 119.998 12_555 1_555 111_555 O1 Ba1 O1 59.205 12_555 1_555 1_555 O1 Ba1 O1 119.998 12_555 1_555 57_555 O1 Ba1 O1 119.998 12_555 1_555 50_555 O1 Ba1 O1 60.793 12_555 1_555 153_555 O1 Ba1 O1 90.004 12_555 1_555 155_555 O1 Ba1 O1 90.004 12_555 1_555 107_555 O1 Ba1 O1 60.793 12_555 1_555 98_555 O1 Ba1 O1 179.028 60_555 1_555 12_555 O1 Ba1 O1 119.998 60_555 1_555 15_555 O1 Ba1 O1 60.793 60_555 1_555 145_555 O1 Ba1 O1 60.793 60_555 1_555 111_555 O1 Ba1 O1 119.998 60_555 1_555 1_555 O1 Ba1 O1 59.205 60_555 1_555 57_555 O1 Ba1 O1 59.205 60_555 1_555 50_555 O1 Ba1 O1 119.998 60_555 1_555 153_555 O1 Ba1 O1 90.004 60_555 1_555 155_555 O1 Ba1 O1 90.004 60_555 1_555 107_555 O1 Ba1 O1 119.998 60_555 1_555 98_555 O1 Nb1 Mn1 . 15_555 1_555 1_555 O1 Nb1 O1 90.000 11_555 1_555 15_555 O1 Nb1 Mn1 . 11_555 1_555 1_555 O1 Nb1 O1 90.000 1_555 1_555 11_555 O1 Nb1 O1 90.000 1_555 1_555 15_555 O1 Nb1 Mn1 . 1_555 1_555 1_555 O1 Nb1 O1 90.000 12_555 1_555 1_555 O1 Nb1 O1 180.000 12_555 1_555 11_555 O1 Nb1 O1 90.000 12_555 1_555 15_555 O1 Nb1 Mn1 . 12_555 1_555 1_555 O1 Nb1 O1 90.000 9_555 1_555 12_555 O1 Nb1 O1 90.000 9_555 1_555 1_555 O1 Nb1 O1 90.000 9_555 1_555 11_555 O1 Nb1 O1 180.000 9_555 1_555 15_555 O1 Nb1 Mn1 . 9_555 1_555 1_555 O1 Nb1 O1 90.000 2_555 1_555 9_555 O1 Nb1 O1 90.000 2_555 1_555 12_555 O1 Nb1 O1 180.000 2_555 1_555 1_555 O1 Nb1 O1 90.000 2_555 1_555 11_555 O1 Nb1 O1 90.000 2_555 1_555 15_555 O1 Nb1 Mn1 . 2_555 1_555 1_555 O1 Mn1 Nb1 . 15_555 1_555 1_555 O1 Mn1 O1 90.000 11_555 1_555 15_555 O1 Mn1 Nb1 . 11_555 1_555 1_555 O1 Mn1 O1 90.000 1_555 1_555 11_555 O1 Mn1 O1 90.000 1_555 1_555 15_555 O1 Mn1 Nb1 . 1_555 1_555 1_555 O1 Mn1 O1 90.000 12_555 1_555 1_555 O1 Mn1 O1 180.000 12_555 1_555 11_555 O1 Mn1 O1 90.000 12_555 1_555 15_555 O1 Mn1 Nb1 . 12_555 1_555 1_555 O1 Mn1 O1 90.000 9_555 1_555 12_555 O1 Mn1 O1 90.000 9_555 1_555 1_555 O1 Mn1 O1 90.000 9_555 1_555 11_555 O1 Mn1 O1 180.000 9_555 1_555 15_555 O1 Mn1 Nb1 . 9_555 1_555 1_555 O1 Mn1 O1 90.000 2_555 1_555 9_555 O1 Mn1 O1 90.000 2_555 1_555 12_555 O1 Mn1 O1 180.000 2_555 1_555 1_555 O1 Mn1 O1 90.000 2_555 1_555 11_555 O1 Mn1 O1 90.000 2_555 1_555 15_555 O1 Mn1 Nb1 . 2_555 1_555 1_555 O1 Nb2 O1 180.000 105_565 1_555 111_555 O1 Nb2 O1 90.000 145_555 1_555 105_565 O1 Nb2 O1 90.000 145_555 1_555 111_555 O1 Nb2 O1 90.000 60_555 1_555 145_555 O1 Nb2 O1 90.000 60_555 1_555 105_565 O1 Nb2 O1 90.000 60_555 1_555 111_555 O1 Nb2 O1 90.000 146_655 1_555 60_555 O1 Nb2 O1 180.000 146_655 1_555 145_555 O1 Nb2 O1 90.000 146_655 1_555 105_565 O1 Nb2 O1 90.000 146_655 1_555 111_555 O1 Nb2 O1 90.000 59_556 1_555 146_655 O1 Nb2 O1 180.000 59_556 1_555 60_555 O1 Nb2 O1 90.000 59_556 1_555 145_555 O1 Nb2 O1 90.000 59_556 1_555 105_565 O1 Nb2 O1 90.000 59_556 1_555 111_555 Mn1 O1 Nb1 0.000 1_555 1_555 1_555 Nb2 O1 Mn1 180.000 145_544 1_555 1_555 Nb2 O1 Nb1 180.000 145_544 1_555 1_555 O1 O1 Nb2 135.000 15_555 1_555 145_544 O1 O1 Mn1 45.000 15_555 1_555 1_555 O1 O1 Nb1 45.000 15_555 1_555 1_555 O1 O1 O1 60.000 12_555 1_555 15_555 O1 O1 Nb2 135.000 12_555 1_555 145_544 O1 O1 Mn1 45.000 12_555 1_555 1_555 O1 O1 Nb1 45.000 12_555 1_555 1_555 O1 O1 O1 90.000 11_555 1_555 12_555 O1 O1 O1 60.000 11_555 1_555 15_555 O1 O1 Nb2 135.000 11_555 1_555 145_544 O1 O1 Mn1 45.000 11_555 1_555 1_555 O1 O1 Nb1 45.000 11_555 1_555 1_555 O1 O1 O1 60.000 9_555 1_555 11_555 O1 O1 O1 60.000 9_555 1_555 12_555 O1 O1 O1 90.000 9_555 1_555 15_555 O1 O1 Nb2 135.000 9_555 1_555 145_544 O1 O1 Mn1 45.000 9_555 1_555 1_555 O1 O1 Nb1 45.000 9_555 1_555 1_555 Ba1 O1 O1 120.397 29_555 1_555 9_555 Ba1 O1 O1 60.397 29_555 1_555 11_555 Ba1 O1 O1 120.397 29_555 1_555 12_555 Ba1 O1 O1 60.397 29_555 1_555 15_555 Ba1 O1 Nb2 89.514 29_555 1_555 145_544 Ba1 O1 Mn1 90.486 29_555 1_555 1_555 Ba1 O1 Nb1 90.486 29_555 1_555 1_555 Ba1 O1 Ba1 179.028 26_555 1_555 29_555 Ba1 O1 O1 60.397 26_555 1_555 9_555 Ba1 O1 O1 120.397 26_555 1_555 11_555 Ba1 O1 O1 60.397 26_555 1_555 12_555 Ba1 O1 O1 120.397 26_555 1_555 15_555 Ba1 O1 Nb2 89.514 26_555 1_555 145_544 Ba1 O1 Mn1 90.486 26_555 1_555 1_555 Ba1 O1 Nb1 90.486 26_555 1_555 1_555 Ba1 O1 Ba1 89.996 1_555 1_555 26_555 Ba1 O1 Ba1 89.996 1_555 1_555 29_555 Ba1 O1 O1 120.397 1_555 1_555 9_555 Ba1 O1 O1 120.397 1_555 1_555 11_555 Ba1 O1 O1 60.397 1_555 1_555 12_555 Ba1 O1 O1 60.397 1_555 1_555 15_555 Ba1 O1 Nb2 89.514 1_555 1_555 145_544 Ba1 O1 Mn1 90.486 1_555 1_555 1_555 Ba1 O1 Nb1 90.486 1_555 1_555 1_555 Ba1 O1 Ba1 179.028 25_555 1_555 1_555 Ba1 O1 Ba1 89.996 25_555 1_555 26_555 Ba1 O1 Ba1 89.996 25_555 1_555 29_555 Ba1 O1 O1 60.397 25_555 1_555 9_555 Ba1 O1 O1 60.397 25_555 1_555 11_555 Ba1 O1 O1 120.397 25_555 1_555 12_555 Ba1 O1 O1 120.397 25_555 1_555 15_555 Ba1 O1 Nb2 89.514 25_555 1_555 145_544 Ba1 O1 Mn1 90.486 25_555 1_555 1_555 Ba1 O1 Nb1 90.486 25_555 1_555 1_555 O1 O1 Ba1 59.603 63_545 1_555 25_555 O1 O1 Ba1 119.603 63_545 1_555 1_555 O1 O1 Ba1 59.603 63_545 1_555 26_555 O1 O1 Ba1 119.603 63_545 1_555 29_555 O1 O1 O1 90.000 63_545 1_555 9_555 O1 O1 O1 120.000 63_545 1_555 11_555 O1 O1 O1 120.000 63_545 1_555 12_555 O1 O1 O1 180.000 63_545 1_555 15_555 O1 O1 Nb2 45.000 63_545 1_555 145_544 O1 O1 Mn1 135.000 63_545 1_555 1_555 O1 O1 Nb1 135.000 63_545 1_555 1_555 O1 O1 O1 60.000 108_554 1_555 63_545 O1 O1 Ba1 59.603 108_554 1_555 25_555 O1 O1 Ba1 119.603 108_554 1_555 1_555 O1 O1 Ba1 119.603 108_554 1_555 26_555 O1 O1 Ba1 59.603 108_554 1_555 29_555 O1 O1 O1 120.000 108_554 1_555 9_555 O1 O1 O1 90.000 108_554 1_555 11_555 O1 O1 O1 180.000 108_554 1_555 12_555 O1 O1 O1 120.000 108_554 1_555 15_555 O1 O1 Nb2 45.000 108_554 1_555 145_544 O1 O1 Mn1 135.000 108_554 1_555 1_555 O1 O1 Nb1 135.000 108_554 1_555 1_555 O1 O1 O1 60.000 57_555 1_555 108_554 O1 O1 O1 90.000 57_555 1_555 63_545 O1 O1 Ba1 119.603 57_555 1_555 25_555 O1 O1 Ba1 59.603 57_555 1_555 1_555 O1 O1 Ba1 119.603 57_555 1_555 26_555 O1 O1 Ba1 59.603 57_555 1_555 29_555 O1 O1 O1 180.000 57_555 1_555 9_555 O1 O1 O1 120.000 57_555 1_555 11_555 O1 O1 O1 120.000 57_555 1_555 12_555 O1 O1 O1 90.000 57_555 1_555 15_555 O1 O1 Nb2 45.000 57_555 1_555 145_544 O1 O1 Mn1 135.000 57_555 1_555 1_555 O1 O1 Nb1 135.000 57_555 1_555 1_555 O1 O1 O1 60.000 107_555 1_555 57_555 O1 O1 O1 90.000 107_555 1_555 108_554 O1 O1 O1 60.000 107_555 1_555 63_545 O1 O1 Ba1 119.603 107_555 1_555 25_555 O1 O1 Ba1 59.603 107_555 1_555 1_555 O1 O1 Ba1 59.603 107_555 1_555 26_555 O1 O1 Ba1 119.603 107_555 1_555 29_555 O1 O1 O1 120.000 107_555 1_555 9_555 O1 O1 O1 180.0000000(7) 107_555 1_555 11_555 O1 O1 O1 90.000 107_555 1_555 12_555 O1 O1 O1 120.000 107_555 1_555 15_555 O1 O1 Nb2 45.000 107_555 1_555 145_544 O1 O1 Mn1 135.000 107_555 1_555 1_555 O1 O1 Nb1 135.000 107_555 1_555 1_555 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 Ba1 O1 2.91269(17) 1_555 98_555 Ba1 O1 2.91269(17) 1_555 107_555 Ba1 O1 2.91269(17) 1_555 155_555 Ba1 O1 2.91269(17) 1_555 153_555 Ba1 O1 2.91269(17) 1_555 50_555 Ba1 O1 2.91269(17) 1_555 57_555 Ba1 O1 2.91269(17) 1_555 1_555 Ba1 O1 2.91269(17) 1_555 111_555 Ba1 O1 2.91269(17) 1_555 145_555 Ba1 O1 2.91269(17) 1_555 15_555 Ba1 O1 2.91269(17) 1_555 12_555 Ba1 O1 2.91269(17) 1_555 60_555 Nb1 Mn1 0.00000 1_555 1_555 Nb1 O1 2.03479(12) 1_555 15_555 Nb1 O1 2.03479(12) 1_555 11_555 Nb1 O1 2.03479(12) 1_555 1_555 Nb1 O1 2.03479(12) 1_555 12_555 Nb1 O1 2.03479(12) 1_555 9_555 Nb1 O1 2.03479(12) 1_555 2_555 Mn1 Nb1 0.00000 1_555 1_555 Mn1 O1 2.03479(12) 1_555 15_555 Mn1 O1 2.03479(12) 1_555 11_555 Mn1 O1 2.03479(12) 1_555 1_555 Mn1 O1 2.03479(12) 1_555 12_555 Mn1 O1 2.03479(12) 1_555 9_555 Mn1 O1 2.03479(12) 1_555 2_555 Nb2 O1 2.08422(12) 1_555 111_555 Nb2 O1 2.08422(12) 1_555 105_565 Nb2 O1 2.08422(12) 1_555 145_555 Nb2 O1 2.08422(12) 1_555 60_555 Nb2 O1 2.08422(12) 1_555 146_655 Nb2 O1 2.08422(12) 1_555 59_556 O1 Nb1 2.03479(12) 1_555 1_555 O1 Mn1 2.03479(12) 1_555 1_555 O1 Nb2 2.08422(12) 1_555 145_544 O1 O1 2.87763(17) 1_555 15_555 O1 O1 2.87763(17) 1_555 12_555 O1 O1 2.87763(17) 1_555 11_555 O1 O1 2.87763(17) 1_555 9_555 O1 Ba1 2.91269(17) 1_555 29_555 O1 Ba1 2.91269(17) 1_555 26_555 O1 Ba1 2.91269(17) 1_555 1_555 O1 Ba1 2.91269(17) 1_555 25_555 O1 O1 2.94753(17) 1_555 63_545 O1 O1 2.94753(17) 1_555 108_554 O1 O1 2.94753(17) 1_555 57_555 O1 O1 2.94753(17) 1_555 107_555