#------------------------------------------------------------------------------
#$Date: 2024-02-20 03:25:15 +0100 (Tue 20 de Feb de 2024) $
#$Revision: 289875 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/81/7248182.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248182
loop_
_publ_author_name
'Chen, Xuean'
'Yuan, Xuyang'
'Xiao, Weiqiang'
'Song, Xiaoyan'
_publ_section_title
;
 Two new rare-earth oxyborates Ba4BiTbO(BO3)4 and Ba1.54Sr2.46BiTbO(BO3)4
 and luminescence properties of the Ba4BiTb1−xEuxO(BO3)4 phosphors
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              6270
_journal_page_last               6284
_journal_paper_doi               10.1039/D3RA08265B
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'B4 Ba4 Bi O13 Tb'
_chemical_formula_weight         1168.50
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-12-03 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.41865(9)
_cell_length_b                   5.41865(9)
_cell_length_c                   26.3535(5)
_cell_measurement_reflns_used    8705
_cell_measurement_temperature    292.09(10)
_cell_measurement_theta_max      36.2910
_cell_measurement_theta_min      4.3300
_cell_volume                     670.12(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.09(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33257
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.996
_diffrn_reflns_theta_min         4.343
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    29.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.791
_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.326
_refine_diff_density_min         -3.645
_refine_diff_density_rms         0.389
_refine_ls_extinction_coef       0.0041(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         636
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0312P)²+19.0219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                576
_reflns_number_total             636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra08265b2.cif
_cod_data_source_block           BaBiTbBO
_cod_original_cell_volume        670.12(3)
_cod_database_code               7248182
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.619
_oxdiff_exptl_absorpt_empirical_full_max 2.272
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.666667 0.333333 0.08794(3) 0.0146(2) Uani 1 6 d S T P . .
Ba2 Ba 0.666667 0.333333 0.250000 0.0160(2) Uani 1 12 d S T P . .
Ba3 Ba 0.000000 0.000000 0.15797(9) 0.0132(4) Uani 0.5 6 d S TU P . .
Bi1 Bi 0.000000 0.000000 0.17011(6) 0.0355(6) Uani 0.5 6 d S T P . .
Tb1 Tb 0.000000 0.000000 0.000000 0.00881(19) Uani 1 12 d S T P . .
B1 B 0.333333 0.666667 0.0538(6) 0.011(2) Uani 1 6 d S TU P . .
B2 B 0.333333 0.666667 0.1702(5) 0.012(2) Uani 1 6 d S TU P . .
O1 O 0.1871(6) 0.3742(12) 0.0537(2) 0.0204(11) Uani 1 2 d S TU P . .
O2 O 0.0396(14) 0.5198(7) 0.16991(19) 0.0218(12) Uani 1 2 d S TU P . .
O3 O 0.000000 0.000000 0.250000 0.029(3) Uani 1 12 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle_publ_flag
O2 Ba1 O2 66.1(2) 1_655 3 ?
O2 Ba1 O2 66.1(2) 1_655 2_665 ?
O2 Ba1 O2 66.1(2) 3 2_665 ?
O2 Ba1 O1 137.74(14) 1_655 . ?
O2 Ba1 O1 106.70(13) 3 . ?
O2 Ba1 O1 73.03(16) 2_665 . ?
O2 Ba1 O1 106.70(13) 1_655 2_655 ?
O2 Ba1 O1 73.04(16) 3 2_655 ?
O2 Ba1 O1 137.74(14) 2_665 2_655 ?
O1 Ba1 O1 110.52(11) . 2_655 ?
O2 Ba1 O1 137.74(14) 1_655 3 ?
O2 Ba1 O1 73.04(16) 3 3 ?
O2 Ba1 O1 106.70(13) 2_665 3 ?
O1 Ba1 O1 64.2(2) . 3 ?
O1 Ba1 O1 49.1(2) 2_655 3 ?
O2 Ba1 O1 73.04(16) 1_655 1_655 ?
O2 Ba1 O1 106.70(13) 3 1_655 ?
O2 Ba1 O1 137.74(14) 2_665 1_655 ?
O1 Ba1 O1 142.4(2) . 1_655 ?
O1 Ba1 O1 64.2(2) 2_655 1_655 ?
O1 Ba1 O1 110.52(11) 3 1_655 ?
O2 Ba1 O1 73.04(16) 1_655 3_665 ?
O2 Ba1 O1 137.74(14) 3 3_665 ?
O2 Ba1 O1 106.70(13) 2_665 3_665 ?
O1 Ba1 O1 110.52(11) . 3_665 ?
O1 Ba1 O1 110.52(11) 2_655 3_665 ?
O1 Ba1 O1 142.4(2) 3 3_665 ?
O1 Ba1 O1 49.1(2) 1_655 3_665 ?
O2 Ba1 O1 106.70(13) 1_655 2_665 ?
O2 Ba1 O1 137.74(14) 3 2_665 ?
O2 Ba1 O1 73.04(16) 2_665 2_665 ?
O1 Ba1 O1 49.1(2) . 2_665 ?
O1 Ba1 O1 142.4(2) 2_655 2_665 ?
O1 Ba1 O1 110.52(11) 3 2_665 ?
O1 Ba1 O1 110.52(11) 1_655 2_665 ?
O1 Ba1 O1 64.2(2) 3_665 2_665 ?
O2 Ba1 B1 121.1(2) 1_655 . ?
O2 Ba1 B1 121.1(2) 3 . ?
O2 Ba1 B1 67.0(3) 2_665 . ?
O1 Ba1 B1 24.88(12) . . ?
O1 Ba1 B1 131.9(2) 2_655 . ?
O1 Ba1 B1 88.70(14) 3 . ?
O1 Ba1 B1 131.9(2) 1_655 . ?
O1 Ba1 B1 88.70(14) 3_665 . ?
O1 Ba1 B1 24.88(12) 2_665 . ?
O2 Ba1 B1 121.1(2) 1_655 1_545 ?
O2 Ba1 B1 67.0(3) 3 1_545 ?
O2 Ba1 B1 121.1(2) 2_665 1_545 ?
O1 Ba1 B1 88.70(14) . 1_545 ?
O1 Ba1 B1 24.88(12) 2_655 1_545 ?
O1 Ba1 B1 24.88(12) 3 1_545 ?
O1 Ba1 B1 88.70(14) 1_655 1_545 ?
O1 Ba1 B1 131.9(2) 3_665 1_545 ?
O1 Ba1 B1 131.9(2) 2_665 1_545 ?
B1 Ba1 B1 112.7(2) . 1_545 ?
O2 Ba1 B1 67.0(3) 1_655 1_655 ?
O2 Ba1 B1 121.1(2) 3 1_655 ?
O2 Ba1 B1 121.1(2) 2_665 1_655 ?
O1 Ba1 B1 131.9(2) . 1_655 ?
O1 Ba1 B1 88.70(14) 2_655 1_655 ?
O1 Ba1 B1 131.9(2) 3 1_655 ?
O1 Ba1 B1 24.88(12) 1_655 1_655 ?
O1 Ba1 B1 24.88(12) 3_665 1_655 ?
O1 Ba1 B1 88.70(14) 2_665 1_655 ?
B1 Ba1 B1 112.7(2) . 1_655 ?
B1 Ba1 B1 112.7(2) 1_545 1_655 ?
O2 Ba2 O2 142.78(10) 16_656 3 ?
O2 Ba2 O2 67.1(2) 16_656 18_556 ?
O2 Ba2 O2 100.7(3) 3 18_556 ?
O2 Ba2 O2 100.7(3) 16_656 1_655 ?
O2 Ba2 O2 67.1(2) 3 1_655 ?
O2 Ba2 O2 142.78(10) 18_556 1_655 ?
O2 Ba2 O2 67.1(2) 16_656 17_666 ?
O2 Ba2 O2 142.78(10) 3 17_666 ?
O2 Ba2 O2 67.1(2) 18_556 17_666 ?
O2 Ba2 O2 142.78(10) 1_655 17_666 ?
O2 Ba2 O2 142.78(10) 16_656 2_665 ?
O2 Ba2 O2 67.1(2) 3 2_665 ?
O2 Ba2 O2 142.78(10) 18_556 2_665 ?
O2 Ba2 O2 67.1(2) 1_655 2_665 ?
O2 Ba2 O2 100.7(3) 17_666 2_665 ?
O2 Ba2 O3 71.39(5) 16_656 1_655 ?
O2 Ba2 O3 71.39(5) 3 1_655 ?
O2 Ba2 O3 71.39(5) 18_556 1_655 ?
O2 Ba2 O3 71.39(5) 1_655 1_655 ?
O2 Ba2 O3 129.66(13) 17_666 1_655 ?
O2 Ba2 O3 129.66(13) 2_665 1_655 ?
O2 Ba2 O3 71.39(5) 16_656 1_665 ?
O2 Ba2 O3 129.66(13) 3 1_665 ?
O2 Ba2 O3 129.66(13) 18_556 1_665 ?
O2 Ba2 O3 71.39(5) 1_655 1_665 ?
O2 Ba2 O3 71.39(5) 17_666 1_665 ?
O2 Ba2 O3 71.39(5) 2_665 1_665 ?
O3 Ba2 O3 120.0 1_655 1_665 ?
O2 Ba2 O3 129.66(13) 16_656 . ?
O2 Ba2 O3 71.39(5) 3 . ?
O2 Ba2 O3 71.39(5) 18_556 . ?
O2 Ba2 O3 129.66(13) 1_655 . ?
O2 Ba2 O3 71.39(5) 17_666 . ?
O2 Ba2 O3 71.39(5) 2_665 . ?
O3 Ba2 O3 120.0 1_655 . ?
O3 Ba2 O3 120.0 1_665 . ?
O2 Ba2 Bi1 163.60(13) 16_656 . ?
O2 Ba2 Bi1 46.007(13) 3 . ?
O2 Ba2 Bi1 99.50(9) 18_556 . ?
O2 Ba2 Bi1 95.72(13) 1_655 . ?
O2 Ba2 Bi1 99.50(9) 17_666 . ?
O2 Ba2 Bi1 46.007(13) 2_665 . ?
O3 Ba2 Bi1 114.507(6) 1_655 . ?
O3 Ba2 Bi1 114.507(6) 1_665 . ?
O3 Ba2 Bi1 33.941(19) . . ?
O2 Ba2 Bi1 46.007(13) 16_656 16_666 ?
O2 Ba2 Bi1 163.60(13) 3 16_666 ?
O2 Ba2 Bi1 95.72(13) 18_556 16_666 ?
O2 Ba2 Bi1 99.50(9) 1_655 16_666 ?
O2 Ba2 Bi1 46.007(13) 17_666 16_666 ?
O2 Ba2 Bi1 99.50(9) 2_665 16_666 ?
O3 Ba2 Bi1 114.507(6) 1_655 16_666 ?
O3 Ba2 Bi1 33.941(19) 1_665 16_666 ?
O3 Ba2 Bi1 114.507(6) . 16_666 ?
Bi1 Ba2 Bi1 130.986(11) . 16_666 ?
O2 Ba2 Bi1 99.50(9) 16_656 1_655 ?
O2 Ba2 Bi1 46.007(13) 3 1_655 ?
O2 Ba2 Bi1 99.50(9) 18_556 1_655 ?
O2 Ba2 Bi1 46.007(13) 1_655 1_655 ?
O2 Ba2 Bi1 163.60(13) 17_666 1_655 ?
O2 Ba2 Bi1 95.72(13) 2_665 1_655 ?
O3 Ba2 Bi1 33.941(19) 1_655 1_655 ?
O3 Ba2 Bi1 114.507(6) 1_665 1_655 ?
O3 Ba2 Bi1 114.507(6) . 1_655 ?
Bi1 Ba2 Bi1 91.86(3) . 1_655 ?
Bi1 Ba2 Bi1 130.986(12) 16_666 1_655 ?
O3 Ba3 O2 83.39(12) . . ?
O3 Ba3 O2 83.39(12) . 2_665 ?
O2 Ba3 O2 51.8(3) . 2_665 ?
O3 Ba3 O2 83.39(12) . 2 ?
O2 Ba3 O2 118.69(5) . 2 ?
O2 Ba3 O2 164.6(2) 2_665 2 ?
O3 Ba3 O2 83.39(12) . 3 ?
O2 Ba3 O2 118.69(5) . 3 ?
O2 Ba3 O2 67.3(3) 2_665 3 ?
O2 Ba3 O2 118.69(5) 2 3 ?
O3 Ba3 O2 83.39(12) . 3_455 ?
O2 Ba3 O2 67.3(3) . 3_455 ?
O2 Ba3 O2 118.69(5) 2_665 3_455 ?
O2 Ba3 O2 51.8(3) 2 3_455 ?
O2 Ba3 O2 164.6(2) 3 3_455 ?
O3 Ba3 O2 83.39(12) . 1_545 ?
O2 Ba3 O2 164.6(3) . 1_545 ?
O2 Ba3 O2 118.69(5) 2_665 1_545 ?
O2 Ba3 O2 67.3(3) 2 1_545 ?
O2 Ba3 O2 51.8(3) 3 1_545 ?
O2 Ba3 O2 118.69(5) 3_455 1_545 ?
O3 Ba3 B2 84.1(2) . 1_445 ?
O2 Ba3 B2 93.20(14) . 1_445 ?
O2 Ba3 B2 143.92(16) 2_665 1_445 ?
O2 Ba3 B2 25.93(14) 2 1_445 ?
O2 Ba3 B2 143.92(16) 3 1_445 ?
O2 Ba3 B2 25.93(14) 3_455 1_445 ?
O2 Ba3 B2 93.20(14) 1_545 1_445 ?
O3 Ba3 B2 84.1(2) . . ?
O2 Ba3 B2 25.93(14) . . ?
O2 Ba3 B2 25.93(14) 2_665 . ?
O2 Ba3 B2 143.92(16) 2 . ?
O2 Ba3 B2 93.20(14) 3 . ?
O2 Ba3 B2 93.20(14) 3_455 . ?
O2 Ba3 B2 143.92(16) 1_545 . ?
B2 Ba3 B2 118.97(9) 1_445 . ?
O3 Ba3 B2 84.1(2) . 1_545 ?
O2 Ba3 B2 143.92(16) . 1_545 ?
O2 Ba3 B2 93.20(14) 2_665 1_545 ?
O2 Ba3 B2 93.20(14) 2 1_545 ?
O2 Ba3 B2 25.93(14) 3 1_545 ?
O2 Ba3 B2 143.92(16) 3_455 1_545 ?
O2 Ba3 B2 25.93(14) 1_545 1_545 ?
B2 Ba3 B2 118.97(9) 1_445 1_545 ?
B2 Ba3 B2 118.97(9) . 1_545 ?
O3 Ba3 O1 147.43(10) . . ?
O2 Ba3 O1 67.46(14) . . ?
O2 Ba3 O1 67.46(14) 2_665 . ?
O2 Ba3 O1 122.74(15) 2 . ?
O2 Ba3 O1 97.68(13) 3 . ?
O2 Ba3 O1 97.68(13) 3_455 . ?
O2 Ba3 O1 122.74(15) 1_545 . ?
B2 Ba3 O1 110.7(2) 1_445 . ?
B2 Ba3 O1 63.3(3) . . ?
B2 Ba3 O1 110.7(2) 1_545 . ?
O3 Ba3 O1 147.43(10) . 2 ?
O2 Ba3 O1 97.68(13) . 2 ?
O2 Ba3 O1 122.74(15) 2_665 2 ?
O2 Ba3 O1 67.46(14) 2 2 ?
O2 Ba3 O1 122.74(15) 3 2 ?
O2 Ba3 O1 67.46(14) 3_455 2 ?
O2 Ba3 O1 97.68(13) 1_545 2 ?
B2 Ba3 O1 63.3(3) 1_445 2 ?
B2 Ba3 O1 110.7(2) . 2 ?
B2 Ba3 O1 110.7(2) 1_545 2 ?
O1 Ba3 O1 55.58(16) . 2 ?
O3 Bi1 O2 90.11(12) . 2_665 ?
O3 Bi1 O2 90.11(12) . 2 ?
O2 Bi1 O2 172.2(3) 2_665 2 ?
O3 Bi1 O2 90.11(12) . 3_455 ?
O2 Bi1 O2 120.000(1) 2_665 3_455 ?
O2 Bi1 O2 52.2(3) 2 3_455 ?
O3 Bi1 O2 90.11(12) . 3 ?
O2 Bi1 O2 67.8(3) 2_665 3 ?
O2 Bi1 O2 120.000(2) 2 3 ?
O2 Bi1 O2 172.2(3) 3_455 3 ?
O3 Bi1 O2 90.11(12) . 1_545 ?
O2 Bi1 O2 120.000(1) 2_665 1_545 ?
O2 Bi1 O2 67.8(3) 2 1_545 ?
O2 Bi1 O2 120.000(2) 3_455 1_545 ?
O2 Bi1 O2 52.2(3) 3 1_545 ?
O3 Bi1 O2 90.11(12) . . ?
O2 Bi1 O2 52.2(3) 2_665 . ?
O2 Bi1 O2 119.999(1) 2 . ?
O2 Bi1 O2 67.8(3) 3_455 . ?
O2 Bi1 O2 120.000(1) 3 . ?
O2 Bi1 O2 172.2(3) 1_545 . ?
O3 Bi1 Ba2 56.059(19) . 1_445 ?
O2 Bi1 Ba2 138.26(13) 2_665 1_445 ?
O2 Bi1 Ba2 46.58(12) 2 1_445 ?
O2 Bi1 Ba2 86.81(13) 3_455 1_445 ?
O2 Bi1 Ba2 86.81(13) 3 1_445 ?
O2 Bi1 Ba2 46.58(12) 1_545 1_445 ?
O2 Bi1 Ba2 138.26(13) . 1_445 ?
O3 Bi1 Ba2 56.059(19) . . ?
O2 Bi1 Ba2 46.58(12) 2_665 . ?
O2 Bi1 Ba2 138.26(13) 2 . ?
O2 Bi1 Ba2 138.26(13) 3_455 . ?
O2 Bi1 Ba2 46.58(12) 3 . ?
O2 Bi1 Ba2 86.81(13) 1_545 . ?
O2 Bi1 Ba2 86.81(13) . . ?
Ba2 Bi1 Ba2 91.86(3) 1_445 . ?
O3 Bi1 Ba2 56.060(19) . 1_455 ?
O2 Bi1 Ba2 86.81(13) 2_665 1_455 ?
O2 Bi1 Ba2 86.81(13) 2 1_455 ?
O2 Bi1 Ba2 46.58(12) 3_455 1_455 ?
O2 Bi1 Ba2 138.26(13) 3 1_455 ?
O2 Bi1 Ba2 138.26(13) 1_545 1_455 ?
O2 Bi1 Ba2 46.58(12) . 1_455 ?
Ba2 Bi1 Ba2 91.86(3) 1_445 1_455 ?
Ba2 Bi1 Ba2 91.86(3) . 1_455 ?
O3 Bi1 Ba1 124.69(2) . . ?
O2 Bi1 Ba1 46.89(12) 2_665 . ?
O2 Bi1 Ba1 137.52(13) 2 . ?
O2 Bi1 Ba1 137.52(13) 3_455 . ?
O2 Bi1 Ba1 46.89(12) 3 . ?
O2 Bi1 Ba1 86.72(13) 1_545 . ?
O2 Bi1 Ba1 86.72(13) . . ?
Ba2 Bi1 Ba1 131.212(3) 1_445 . ?
Ba2 Bi1 Ba1 68.630(10) . . ?
Ba2 Bi1 Ba1 131.211(3) 1_455 . ?
O3 Bi1 Ba1 124.69(2) . 1_445 ?
O2 Bi1 Ba1 137.51(13) 2_665 1_445 ?
O2 Bi1 Ba1 46.89(12) 2 1_445 ?
O2 Bi1 Ba1 86.72(13) 3_455 1_445 ?
O2 Bi1 Ba1 86.72(13) 3 1_445 ?
O2 Bi1 Ba1 46.89(12) 1_545 1_445 ?
O2 Bi1 Ba1 137.51(13) . 1_445 ?
Ba2 Bi1 Ba1 68.631(10) 1_445 1_445 ?
Ba2 Bi1 Ba1 131.212(3) . 1_445 ?
Ba2 Bi1 Ba1 131.211(3) 1_455 1_445 ?
Ba1 Bi1 Ba1 90.81(3) . 1_445 ?
O1 Tb1 O1 84.8(2) 13 15 ?
O1 Tb1 O1 95.2(2) 13 3 ?
O1 Tb1 O1 180.0(3) 15 3 ?
O1 Tb1 O1 84.8(2) 13 14 ?
O1 Tb1 O1 84.8(2) 15 14 ?
O1 Tb1 O1 95.2(2) 3 14 ?
O1 Tb1 O1 95.2(2) 13 2 ?
O1 Tb1 O1 95.2(2) 15 2 ?
O1 Tb1 O1 84.8(2) 3 2 ?
O1 Tb1 O1 180.0(5) 14 2 ?
O1 Tb1 O1 180.0 13 . ?
O1 Tb1 O1 95.2(2) 15 . ?
O1 Tb1 O1 84.8(2) 3 . ?
O1 Tb1 O1 95.2(2) 14 . ?
O1 Tb1 O1 84.8(2) 2 . ?
O1 Tb1 Ba1 46.67(5) 13 13 ?
O1 Tb1 Ba1 46.67(5) 15 13 ?
O1 Tb1 Ba1 133.33(5) 3 13 ?
O1 Tb1 Ba1 104.63(17) 14 13 ?
O1 Tb1 Ba1 75.37(17) 2 13 ?
O1 Tb1 Ba1 133.34(5) . 13 ?
O1 Tb1 Ba1 75.37(17) 13 1_445 ?
O1 Tb1 Ba1 133.33(5) 15 1_445 ?
O1 Tb1 Ba1 46.67(5) 3 1_445 ?
O1 Tb1 Ba1 133.33(5) 14 1_445 ?
O1 Tb1 Ba1 46.67(5) 2 1_445 ?
O1 Tb1 Ba1 104.63(17) . 1_445 ?
Ba1 Tb1 Ba1 91.802(13) 13 1_445 ?
O1 Tb1 Ba1 104.63(17) 13 13_665 ?
O1 Tb1 Ba1 46.67(5) 15 13_665 ?
O1 Tb1 Ba1 133.33(5) 3 13_665 ?
O1 Tb1 Ba1 46.67(5) 14 13_665 ?
O1 Tb1 Ba1 133.33(5) 2 13_665 ?
O1 Tb1 Ba1 75.37(17) . 13_665 ?
Ba1 Tb1 Ba1 88.198(13) 13 13_665 ?
Ba1 Tb1 Ba1 180.000(18) 1_445 13_665 ?
O1 Tb1 Ba1 46.67(5) 13 13_655 ?
O1 Tb1 Ba1 104.63(17) 15 13_655 ?
O1 Tb1 Ba1 75.37(17) 3 13_655 ?
O1 Tb1 Ba1 46.67(5) 14 13_655 ?
O1 Tb1 Ba1 133.33(5) 2 13_655 ?
O1 Tb1 Ba1 133.33(5) . 13_655 ?
Ba1 Tb1 Ba1 88.197(13) 13 13_655 ?
Ba1 Tb1 Ba1 91.803(13) 1_445 13_655 ?
Ba1 Tb1 Ba1 88.197(13) 13_665 13_655 ?
O1 Tb1 Ba1 133.33(5) 13 1_455 ?
O1 Tb1 Ba1 75.37(17) 15 1_455 ?
O1 Tb1 Ba1 104.63(17) 3 1_455 ?
O1 Tb1 Ba1 133.33(5) 14 1_455 ?
O1 Tb1 Ba1 46.67(5) 2 1_455 ?
O1 Tb1 Ba1 46.67(5) . 1_455 ?
Ba1 Tb1 Ba1 91.803(13) 13 1_455 ?
Ba1 Tb1 Ba1 88.197(13) 1_445 1_455 ?
Ba1 Tb1 Ba1 91.803(13) 13_665 1_455 ?
Ba1 Tb1 Ba1 180.000(18) 13_655 1_455 ?
O1 Tb1 Ba1 133.33(5) 13 . ?
O1 Tb1 Ba1 133.33(5) 15 . ?
O1 Tb1 Ba1 46.67(5) 3 . ?
O1 Tb1 Ba1 75.37(17) 14 . ?
O1 Tb1 Ba1 104.63(17) 2 . ?
O1 Tb1 Ba1 46.67(5) . . ?
Ba1 Tb1 Ba1 180.0 13 . ?
Ba1 Tb1 Ba1 88.197(13) 1_445 . ?
Ba1 Tb1 Ba1 91.803(13) 13_665 . ?
Ba1 Tb1 Ba1 91.803(13) 13_655 . ?
Ba1 Tb1 Ba1 88.197(13) 1_455 . ?
O1 B1 O1 119.999(14) 3_565 2_665 ?
O1 B1 O1 119.999(13) 3_565 . ?
O1 B1 O1 119.999(13) 2_665 . ?
O1 B1 Ba1 61.34(19) 3_565 1_565 ?
O1 B1 Ba1 61.34(19) 2_665 1_565 ?
O1 B1 Ba1 164.2(10) . 1_565 ?
O1 B1 Ba1 61.34(19) 3_565 1_455 ?
O1 B1 Ba1 164.2(10) 2_665 1_455 ?
O1 B1 Ba1 61.34(19) . 1_455 ?
Ba1 B1 Ba1 112.7(2) 1_565 1_455 ?
O1 B1 Ba1 164.2(10) 3_565 . ?
O1 B1 Ba1 61.34(19) 2_665 . ?
O1 B1 Ba1 61.34(19) . . ?
Ba1 B1 Ba1 112.7(2) 1_565 . ?
Ba1 B1 Ba1 112.7(2) 1_455 . ?
O2 B2 O2 119.998(15) 3_565 2_665 ?
O2 B2 O2 119.998(14) 3_565 . ?
O2 B2 O2 119.998(14) 2_665 . ?
O2 B2 Ba3 60.14(6) 3_565 1_565 ?
O2 B2 Ba3 173.9(8) 2_665 1_565 ?
O2 B2 Ba3 60.14(6) . 1_565 ?
O2 B2 Ba3 173.9(8) 3_565 . ?
O2 B2 Ba3 60.14(6) 2_665 . ?
O2 B2 Ba3 60.14(6) . . ?
Ba3 B2 Ba3 118.97(9) 1_565 . ?
O2 B2 Ba3 60.14(6) 3_565 1_665 ?
O2 B2 Ba3 60.14(6) 2_665 1_665 ?
O2 B2 Ba3 173.9(8) . 1_665 ?
Ba3 B2 Ba3 118.97(9) 1_565 1_665 ?
Ba3 B2 Ba3 118.97(9) . 1_665 ?
B1 O1 Tb1 141.3(8) . . ?
B1 O1 Ba1 93.8(2) . 1_455 ?
Tb1 O1 Ba1 98.38(12) . 1_455 ?
B1 O1 Ba1 93.8(2) . . ?
Tb1 O1 Ba1 98.38(12) . . ?
Ba1 O1 Ba1 142.4(2) 1_455 . ?
B1 O1 Ba3 122.4(7) . . ?
Tb1 O1 Ba3 96.3(2) . . ?
Ba1 O1 Ba3 72.42(12) 1_455 . ?
Ba1 O1 Ba3 72.42(12) . . ?
B2 O2 Bi1 93.92(14) . 1_565 ?
B2 O2 Bi1 93.92(14) . . ?
Bi1 O2 Bi1 172.2(3) 1_565 . ?
B2 O2 Ba3 93.92(16) . 1_565 ?
Bi1 O2 Ba3 6.72(5) 1_565 1_565 ?
Bi1 O2 Ba3 169.8(3) . 1_565 ?
B2 O2 Ba3 93.92(16) . . ?
Bi1 O2 Ba3 169.8(3) 1_565 . ?
Bi1 O2 Ba3 6.72(5) . . ?
Ba3 O2 Ba3 164.6(2) 1_565 . ?
B2 O2 Ba2 129.4(7) . 1_455 ?
Bi1 O2 Ba2 87.42(13) 1_565 1_455 ?
Bi1 O2 Ba2 87.42(13) . 1_455 ?
Ba3 O2 Ba2 92.60(13) 1_565 1_455 ?
Ba3 O2 Ba2 92.60(13) . 1_455 ?
B2 O2 Ba1 129.3(7) . 1_455 ?
Bi1 O2 Ba1 87.62(13) 1_565 1_455 ?
Bi1 O2 Ba1 87.62(13) . 1_455 ?
Ba3 O2 Ba1 82.40(13) 1_565 1_455 ?
Ba3 O2 Ba1 82.40(13) . 1_455 ?
Ba2 O2 Ba1 101.3(2) 1_455 1_455 ?
Bi1 O3 Bi1 180.0 . 16_556 ?
Bi1 O3 Ba3 0.0 . . ?
Bi1 O3 Ba3 180.0 16_556 . ?
Bi1 O3 Ba3 180.0 . 16_556 ?
Bi1 O3 Ba3 0.0 16_556 16_556 ?
Ba3 O3 Ba3 180.0 . 16_556 ?
Bi1 O3 Ba2 90.0 . 1_445 ?
Bi1 O3 Ba2 90.0 16_556 1_445 ?
Ba3 O3 Ba2 90.0 . 1_445 ?
Ba3 O3 Ba2 90.0 16_556 1_445 ?
Bi1 O3 Ba2 90.0 . . ?
Bi1 O3 Ba2 90.0 16_556 . ?
Ba3 O3 Ba2 90.0 . . ?
Ba3 O3 Ba2 90.0 16_556 . ?
Ba2 O3 Ba2 120.0 1_445 . ?
Bi1 O3 Ba2 90.0 . 1_455 ?
Bi1 O3 Ba2 90.0 16_556 1_455 ?
Ba3 O3 Ba2 90.0 . 1_455 ?
Ba3 O3 Ba2 90.0 16_556 1_455 ?
Ba2 O3 Ba2 120.0 1_445 1_455 ?
Ba2 O3 Ba2 120.0 . 1_455 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O2 2.780(6) 1_655 ?
Ba1 O2 2.780(6) 3 ?
Ba1 O2 2.780(6) 2_665 ?
Ba1 O1 2.862(2) . ?
Ba1 O1 2.862(2) 2_655 ?
Ba1 O1 2.862(2) 3 ?
Ba1 O1 2.862(2) 1_655 ?
Ba1 O1 2.862(2) 3_665 ?
Ba1 O1 2.862(2) 2_665 ?
Ba1 B1 3.255(4) . ?
Ba1 B1 3.255(4) 1_545 ?
Ba1 B1 3.255(4) 1_655 ?
Ba2 O2 2.742(6) 16_656 ?
Ba2 O2 2.742(6) 3 ?
Ba2 O2 2.742(6) 18_556 ?
Ba2 O2 2.742(6) 1_655 ?
Ba2 O2 2.742(6) 17_666 ?
Ba2 O2 2.742(6) 2_665 ?
Ba2 O3 3.12846(5) 1_655 ?
Ba2 O3 3.12846(5) 1_665 ?
Ba2 O3 3.12846(5) . ?
Ba2 Bi1 3.7710(8) . ?
Ba2 Bi1 3.7710(8) 16_666 ?
Ba2 Bi1 3.7710(8) 1_655 ?
Ba3 O3 2.425(2) . ?
Ba3 O2 2.7339(8) . ?
Ba3 O2 2.7339(8) 2_665 ?
Ba3 O2 2.7339(8) 2 ?
Ba3 O2 2.7339(8) 3 ?
Ba3 O2 2.7339(8) 3_455 ?
Ba3 O2 2.7339(8) 1_545 ?
Ba3 B2 3.1449(14) 1_445 ?
Ba3 B2 3.1449(14) . ?
Ba3 B2 3.1449(14) 1_545 ?
Ba3 O1 3.262(7) . ?
Ba3 O1 3.262(7) 2 ?
Bi1 O3 2.1055(15) . ?
Bi1 O2 2.7157(5) 2_665 ?
Bi1 O2 2.7157(5) 2 ?
Bi1 O2 2.7157(4) 3_455 ?
Bi1 O2 2.7157(5) 3 ?
Bi1 O2 2.7157(5) 1_545 ?
Bi1 O2 2.7157(4) . ?
Tb1 O1 2.255(6) 13 ?
Tb1 O1 2.255(6) 15 ?
Tb1 O1 2.255(6) 3 ?
Tb1 O1 2.255(6) 14 ?
Tb1 O1 2.255(6) 2 ?
Tb1 O1 2.255(6) . ?
B1 O1 1.372(6) 3_565 ?
B1 O1 1.372(6) 2_665 ?
B1 O1 1.372(6) . ?
B2 O2 1.379(7) 3_565 ?
B2 O2 1.379(7) 2_665 ?
B2 O2 1.379(7) . ?
