#------------------------------------------------------------------------------
#$Date: 2022-03-24 01:54:39 +0200 (Thu, 24 Mar 2022) $
#$Revision: 273942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709812.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_7709812
loop_
_publ_author_name
'Chen, Xuean'
'Zhang, Jinyuan'
'Xiao, Weiqiang'
'Song, Xiaoyan'
_publ_section_title
;
 Two new rare-earth borates Sr2Tb3B27-\dO46 and Ba2Eu3B27-\dO46 (δ =
 2/3): Syntheses, crystal structures, and luminescent properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04257B
_journal_year                    2022
_chemical_formula_sum            'B26.33 Ba2 Eu3 O46'
_chemical_formula_weight         1751.22
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-17 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.7964(1)
_cell_length_b                   7.7964(1)
_cell_length_c                   46.5086(6)
_cell_measurement_reflns_used    21075
_cell_measurement_temperature    290.29(15)
_cell_measurement_theta_max      36.4050
_cell_measurement_theta_min      3.4890
_cell_volume                     2448.23(5)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.29(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_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  0.0350
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            36376
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.999
_diffrn_reflns_theta_min         3.489
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.231
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.563
_exptl_crystal_description       plate
_exptl_crystal_F_000             2402.1
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.947
_refine_diff_density_min         -4.697
_refine_diff_density_rms         0.346
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(4)
_refine_ls_extinction_coef       0.00057(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     943
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0405
_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)+(0.0421P)²+172.6335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3757
_reflns_number_total             3805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04257b2.cif
_cod_data_source_block           BaEuBO
_cod_original_cell_volume        2448.23(7)
_cod_database_code               7709812
_shelx_shelxl_version_number     2018/3
_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 0.814
_oxdiff_exptl_absorpt_empirical_full_max 1.346
_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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 1.000000 1.000000 0.92914(7) 0.0141(3) Uani 1 3 d S TU P . .
Ba2 Ba 1.000000 1.000000 0.07116(7) 0.0137(3) Uani 1 3 d S TU P . .
Eu1 Eu 1.000000 1.000000 0.83377(3) 0.00466(19) Uani 1 3 d S T P . .
Eu2 Eu 1.000000 1.000000 0.16529(2) 0.0051(3) Uani 1 3 d S T P . .
Eu3 Eu 1.000000 1.000000 0.50128(3) 0.0046(2) Uani 1 3 d S T P . .
B1 B 1.337(2) 0.999(2) 0.1228(7) 0.0077(17) Uani 1 1 d . U . . .
B2 B 0.662(2) 1.000(2) 0.1227(7) 0.0073(17) Uani 1 1 d . U . . .
B3 B 1.002(2) 1.337(2) 0.8772(7) 0.0088(17) Uani 1 1 d . U . . .
B4 B 1.335(2) 1.337(2) 0.8772(7) 0.0087(17) Uani 1 1 d . U . . .
B5 B 1.501(3) 1.002(3) 0.0780(3) 0.0122(17) Uani 1 1 d . U . . .
B6 B 1.001(3) 1.501(3) 0.9227(3) 0.0131(17) Uani 1 1 d . U . . .
B7 B 1.417(3) 0.994(3) 0.0256(4) 0.026(2) Uani 1 1 d . U . . .
B8 B 1.003(3) 1.422(3) 0.9749(4) 0.025(2) Uani 1 1 d . U . . .
B9 B 1.162(3) 1.000000 0.9999(5) 0.024(2) Uani 0.7778 1 d . U P . .
O1 O 1.000000 1.000000 1.0056(3) 0.0155(8) Uani 1 3 d S TU P . .
O2 O 1.0020(17) 1.3486(18) 0.9084(4) 0.0113(9) Uani 1 1 d . U . . .
O3 O 0.6526(16) 1.0009(16) 0.0916(4) 0.0114(9) Uani 1 1 d . U . . .
O4 O 1.3503(17) 1.0023(16) 0.0918(4) 0.0110(9) Uani 1 1 d . U . . .
O5 O 1.3468(17) 1.3471(18) 0.9086(4) 0.0116(9) Uani 1 1 d . U . . .
O6 O 1.1346(12) 1.2686(13) 0.46920(18) 0.0102(8) Uani 1 1 d . U . . .
O7 O 1.1315(13) 0.8693(13) 0.13203(18) 0.0123(9) Uani 1 1 d . U . . .
O8 O 1.5246(15) 1.0463(13) 0.0000(2) 0.0207(11) Uani 1 1 d . U . . .
O9 O 1.3960(13) 1.1982(13) 0.13527(18) 0.0113(9) Uani 1 1 d . U . . .
O10 O 0.9612(16) 1.4821(15) 0.9517(2) 0.0192(10) Uani 1 1 d . U . . .
O11 O 1.2515(16) 0.9963(16) 0.0257(2) 0.0225(11) Uani 1 1 d . U . . .
O12 O 1.5150(16) 1.0325(17) 0.0483(2) 0.0203(11) Uani 1 1 d . U . . .
O13 O 1.0022(15) 1.2536(15) 0.9743(2) 0.0213(10) Uani 1 1 d . U . . .
O14 O 0.8018(13) 1.1985(13) 0.86586(18) 0.0113(8) Uani 1 1 d . U . . .
O15 O 1.1301(13) 1.2614(13) 0.86770(18) 0.0118(8) Uani 1 1 d . U . . .
O16 O 1.4687(13) 1.5308(13) 0.86387(18) 0.0117(8) Uani 1 1 d . U . . .
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'
Eu Eu -0.1578 3.6682 '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
O5 Ba1 O5 109.5(4) . 3_675 ?
O5 Ba1 O5 109.5(4) . 2_765 ?
O5 Ba1 O5 109.5(4) 3_675 2_765 ?
O5 Ba1 O2 55.9(3) . . ?
O5 Ba1 O2 141.0(5) 3_675 . ?
O5 Ba1 O2 56.5(3) 2_765 . ?
O5 Ba1 O2 141.0(5) . 2_765 ?
O5 Ba1 O2 56.5(3) 3_675 2_765 ?
O5 Ba1 O2 55.9(3) 2_765 2_765 ?
O2 Ba1 O2 109.4(4) . 2_765 ?
O5 Ba1 O2 56.5(3) . 3_675 ?
O5 Ba1 O2 55.9(3) 3_675 3_675 ?
O5 Ba1 O2 141.0(5) 2_765 3_675 ?
O2 Ba1 O2 109.4(4) . 3_675 ?
O2 Ba1 O2 109.4(4) 2_765 3_675 ?
O5 Ba1 O13 85.7(4) . 3_675 ?
O5 Ba1 O13 85.2(4) 3_675 3_675 ?
O5 Ba1 O13 152.6(4) 2_765 3_675 ?
O2 Ba1 O13 124.6(4) . 3_675 ?
O2 Ba1 O13 124.4(4) 2_765 3_675 ?
O2 Ba1 O13 66.4(4) 3_675 3_675 ?
O5 Ba1 O13 152.6(4) . 2_765 ?
O5 Ba1 O13 85.7(4) 3_675 2_765 ?
O5 Ba1 O13 85.2(4) 2_765 2_765 ?
O2 Ba1 O13 124.4(4) . 2_765 ?
O2 Ba1 O13 66.4(4) 2_765 2_765 ?
O2 Ba1 O13 124.6(4) 3_675 2_765 ?
O13 Ba1 O13 72.6(3) 3_675 2_765 ?
O5 Ba1 O13 85.2(4) . . ?
O5 Ba1 O13 152.6(4) 3_675 . ?
O5 Ba1 O13 85.7(4) 2_765 . ?
O2 Ba1 O13 66.4(4) . . ?
O2 Ba1 O13 124.6(4) 2_765 . ?
O2 Ba1 O13 124.4(4) 3_675 . ?
O13 Ba1 O13 72.6(3) 3_675 . ?
O13 Ba1 O13 72.6(3) 2_765 . ?
O5 Ba1 Eu1 70.6(4) . . ?
O5 Ba1 Eu1 70.6(4) 3_675 . ?
O5 Ba1 Eu1 70.6(4) 2_765 . ?
O2 Ba1 Eu1 70.4(4) . . ?
O2 Ba1 Eu1 70.4(4) 2_765 . ?
O2 Ba1 Eu1 70.4(4) 3_675 . ?
O13 Ba1 Eu1 136.9(2) 3_675 . ?
O13 Ba1 Eu1 136.9(2) 2_765 . ?
O13 Ba1 Eu1 136.9(2) . . ?
O3 Ba2 O3 109.6(4) . 3_675 ?
O3 Ba2 O3 109.6(4) . 2_765 ?
O3 Ba2 O3 109.6(4) 3_675 2_765 ?
O3 Ba2 O4 56.7(3) . 3_675 ?
O3 Ba2 O4 141.2(5) 3_675 3_675 ?
O3 Ba2 O4 55.9(3) 2_765 3_675 ?
O3 Ba2 O4 55.9(3) . 2_765 ?
O3 Ba2 O4 56.7(3) 3_675 2_765 ?
O3 Ba2 O4 141.2(5) 2_765 2_765 ?
O4 Ba2 O4 109.5(4) 3_675 2_765 ?
O3 Ba2 O4 141.2(5) . . ?
O3 Ba2 O4 55.9(3) 3_675 . ?
O3 Ba2 O4 56.7(3) 2_765 . ?
O4 Ba2 O4 109.5(4) 3_675 . ?
O4 Ba2 O4 109.5(4) 2_765 . ?
O3 Ba2 O11 152.4(4) . . ?
O3 Ba2 O11 85.7(4) 3_675 . ?
O3 Ba2 O11 85.1(4) 2_765 . ?
O4 Ba2 O11 123.7(4) 3_675 . ?
O4 Ba2 O11 125.1(4) 2_765 . ?
O4 Ba2 O11 66.4(4) . . ?
O3 Ba2 O11 85.1(4) . 3_675 ?
O3 Ba2 O11 152.4(4) 3_675 3_675 ?
O3 Ba2 O11 85.7(4) 2_765 3_675 ?
O4 Ba2 O11 66.4(4) 3_675 3_675 ?
O4 Ba2 O11 123.7(4) 2_765 3_675 ?
O4 Ba2 O11 125.1(4) . 3_675 ?
O11 Ba2 O11 72.5(3) . 3_675 ?
O3 Ba2 O11 85.7(4) . 2_765 ?
O3 Ba2 O11 85.1(4) 3_675 2_765 ?
O3 Ba2 O11 152.4(4) 2_765 2_765 ?
O4 Ba2 O11 125.1(4) 3_675 2_765 ?
O4 Ba2 O11 66.4(4) 2_765 2_765 ?
O4 Ba2 O11 123.7(4) . 2_765 ?
O11 Ba2 O11 72.5(3) . 2_765 ?
O11 Ba2 O11 72.5(3) 3_675 2_765 ?
O3 Ba2 O1 109.3(4) . 1_554 ?
O3 Ba2 O1 109.3(4) 3_675 1_554 ?
O3 Ba2 O1 109.3(4) 2_765 1_554 ?
O4 Ba2 O1 109.4(4) 3_675 1_554 ?
O4 Ba2 O1 109.4(4) 2_765 1_554 ?
O4 Ba2 O1 109.4(4) . 1_554 ?
O11 Ba2 O1 43.0(2) . 1_554 ?
O11 Ba2 O1 43.0(2) 3_675 1_554 ?
O11 Ba2 O1 43.0(2) 2_765 1_554 ?
O3 Ba2 Eu2 70.7(4) . . ?
O3 Ba2 Eu2 70.7(4) 3_675 . ?
O3 Ba2 Eu2 70.7(4) 2_765 . ?
O4 Ba2 Eu2 70.6(4) 3_675 . ?
O4 Ba2 Eu2 70.6(4) 2_765 . ?
O4 Ba2 Eu2 70.6(4) . . ?
O11 Ba2 Eu2 137.0(2) . . ?
O11 Ba2 Eu2 137.0(2) 3_675 . ?
O11 Ba2 Eu2 137.0(2) 2_765 . ?
O1 Ba2 Eu2 180.0 1_554 . ?
O9 Eu1 O9 84.6(3) 7_445 9_675 ?
O9 Eu1 O9 84.6(3) 7_445 8_755 ?
O9 Eu1 O9 84.6(3) 9_675 8_755 ?
O9 Eu1 O15 135.0(3) 7_445 . ?
O9 Eu1 O15 80.8(3) 9_675 . ?
O9 Eu1 O15 135.3(3) 8_755 . ?
O9 Eu1 O15 135.3(3) 7_445 3_675 ?
O9 Eu1 O15 135.0(3) 9_675 3_675 ?
O9 Eu1 O15 80.8(3) 8_755 3_675 ?
O15 Eu1 O15 80.4(3) . 3_675 ?
O9 Eu1 O15 80.8(3) 7_445 2_765 ?
O9 Eu1 O15 135.3(3) 9_675 2_765 ?
O9 Eu1 O15 135.0(3) 8_755 2_765 ?
O15 Eu1 O15 80.4(3) . 2_765 ?
O15 Eu1 O15 80.4(3) 3_675 2_765 ?
O9 Eu1 O6 50.2(3) 7_445 4_445 ?
O9 Eu1 O6 112.6(3) 9_675 4_445 ?
O9 Eu1 O6 50.1(3) 8_755 4_445 ?
O15 Eu1 O6 166.6(3) . 4_445 ?
O15 Eu1 O6 89.4(3) 3_675 4_445 ?
O15 Eu1 O6 89.3(3) 2_765 4_445 ?
O9 Eu1 O6 112.6(3) 7_445 5_765 ?
O9 Eu1 O6 50.1(3) 9_675 5_765 ?
O9 Eu1 O6 50.2(3) 8_755 5_765 ?
O15 Eu1 O6 89.4(3) . 5_765 ?
O15 Eu1 O6 89.3(3) 3_675 5_765 ?
O15 Eu1 O6 166.6(3) 2_765 5_765 ?
O6 Eu1 O6 99.3(2) 4_445 5_765 ?
O9 Eu1 O6 50.1(3) 7_445 6_575 ?
O9 Eu1 O6 50.2(3) 9_675 6_575 ?
O9 Eu1 O6 112.6(3) 8_755 6_575 ?
O15 Eu1 O6 89.3(3) . 6_575 ?
O15 Eu1 O6 166.6(3) 3_675 6_575 ?
O15 Eu1 O6 89.4(3) 2_765 6_575 ?
O6 Eu1 O6 99.3(2) 4_445 6_575 ?
O6 Eu1 O6 99.3(2) 5_765 6_575 ?
O9 Eu1 O14 88.1(3) 7_445 . ?
O9 Eu1 O14 88.1(3) 9_675 . ?
O9 Eu1 O14 170.1(3) 8_755 . ?
O15 Eu1 O14 49.3(3) . . ?
O15 Eu1 O14 109.1(3) 3_675 . ?
O15 Eu1 O14 49.6(3) 2_765 . ?
O6 Eu1 O14 128.1(2) 4_445 . ?
O6 Eu1 O14 127.9(2) 5_765 . ?
O6 Eu1 O14 57.5(2) 6_575 . ?
O9 Eu1 O14 170.1(3) 7_445 3_675 ?
O9 Eu1 O14 88.1(3) 9_675 3_675 ?
O9 Eu1 O14 88.1(3) 8_755 3_675 ?
O15 Eu1 O14 49.6(3) . 3_675 ?
O15 Eu1 O14 49.3(3) 3_675 3_675 ?
O15 Eu1 O14 109.1(3) 2_765 3_675 ?
O6 Eu1 O14 127.9(2) 4_445 3_675 ?
O6 Eu1 O14 57.5(2) 5_765 3_675 ?
O6 Eu1 O14 128.1(2) 6_575 3_675 ?
O14 Eu1 O14 98.3(2) . 3_675 ?
O9 Eu1 O14 88.1(3) 7_445 2_765 ?
O9 Eu1 O14 170.1(3) 9_675 2_765 ?
O9 Eu1 O14 88.1(3) 8_755 2_765 ?
O15 Eu1 O14 109.1(3) . 2_765 ?
O15 Eu1 O14 49.6(3) 3_675 2_765 ?
O15 Eu1 O14 49.3(3) 2_765 2_765 ?
O6 Eu1 O14 57.5(2) 4_445 2_765 ?
O6 Eu1 O14 128.1(2) 5_765 2_765 ?
O6 Eu1 O14 127.9(2) 6_575 2_765 ?
O14 Eu1 O14 98.3(2) . 2_765 ?
O14 Eu1 O14 98.3(2) 3_675 2_765 ?
O7 Eu2 O7 81.4(3) . 3_675 ?
O7 Eu2 O7 81.4(3) . 2_765 ?
O7 Eu2 O7 81.4(3) 3_675 2_765 ?
O7 Eu2 O16 80.2(3) . 4_444 ?
O7 Eu2 O16 134.9(3) 3_675 4_444 ?
O7 Eu2 O16 135.1(3) 2_765 4_444 ?
O7 Eu2 O16 134.9(3) . 5_764 ?
O7 Eu2 O16 135.1(3) 3_675 5_764 ?
O7 Eu2 O16 80.2(3) 2_765 5_764 ?
O16 Eu2 O16 84.6(3) 4_444 5_764 ?
O7 Eu2 O16 135.1(3) . 6_574 ?
O7 Eu2 O16 80.2(3) 3_675 6_574 ?
O7 Eu2 O16 134.9(3) 2_765 6_574 ?
O16 Eu2 O16 84.6(3) 4_444 6_574 ?
O16 Eu2 O16 84.6(3) 5_764 6_574 ?
O7 Eu2 O9 50.4(3) . 3_675 ?
O7 Eu2 O9 50.3(3) 3_675 3_675 ?
O7 Eu2 O9 111.3(3) 2_765 3_675 ?
O16 Eu2 O9 86.9(3) 4_444 3_675 ?
O16 Eu2 O9 168.5(3) 5_764 3_675 ?
O16 Eu2 O9 87.0(3) 6_574 3_675 ?
O7 Eu2 O9 111.3(3) . 2_765 ?
O7 Eu2 O9 50.4(3) 3_675 2_765 ?
O7 Eu2 O9 50.3(3) 2_765 2_765 ?
O16 Eu2 O9 168.5(3) 4_444 2_765 ?
O16 Eu2 O9 87.0(3) 5_764 2_765 ?
O16 Eu2 O9 86.9(3) 6_574 2_765 ?
O9 Eu2 O9 100.3(2) 3_675 2_765 ?
O7 Eu2 O9 50.3(3) . . ?
O7 Eu2 O9 111.3(3) 3_675 . ?
O7 Eu2 O9 50.4(3) 2_765 . ?
O16 Eu2 O9 87.0(3) 4_444 . ?
O16 Eu2 O9 86.9(3) 5_764 . ?
O16 Eu2 O9 168.5(3) 6_574 . ?
O9 Eu2 O9 100.3(2) 3_675 . ?
O9 Eu2 O9 100.3(2) 2_765 . ?
O7 Eu2 B1 23.4(4) . . ?
O7 Eu2 B1 97.2(5) 3_675 . ?
O7 Eu2 B1 66.9(4) 2_765 . ?
O16 Eu2 B1 80.8(5) 4_444 . ?
O16 Eu2 B1 112.3(4) 5_764 . ?
O16 Eu2 B1 156.3(4) 6_574 . ?
O9 Eu2 B1 73.7(3) 3_675 . ?
O9 Eu2 B1 109.7(5) 2_765 . ?
O9 Eu2 B1 27.0(3) . . ?
O7 Eu2 B1 66.9(4) . 3_675 ?
O7 Eu2 B1 23.4(4) 3_675 3_675 ?
O7 Eu2 B1 97.2(5) 2_765 3_675 ?
O16 Eu2 B1 112.3(4) 4_444 3_675 ?
O16 Eu2 B1 156.3(4) 5_764 3_675 ?
O16 Eu2 B1 80.8(5) 6_574 3_675 ?
O9 Eu2 B1 27.1(3) 3_675 3_675 ?
O9 Eu2 B1 73.7(3) 2_765 3_675 ?
O9 Eu2 B1 109.7(5) . 3_675 ?
B1 Eu2 B1 87.6(7) . 3_675 ?
O7 Eu2 B1 97.2(5) . 2_765 ?
O7 Eu2 B1 66.9(4) 3_675 2_765 ?
O7 Eu2 B1 23.4(4) 2_765 2_765 ?
O16 Eu2 B1 156.3(4) 4_444 2_765 ?
O16 Eu2 B1 80.8(5) 5_764 2_765 ?
O16 Eu2 B1 112.3(4) 6_574 2_765 ?
O9 Eu2 B1 109.7(5) 3_675 2_765 ?
O9 Eu2 B1 27.1(3) 2_765 2_765 ?
O9 Eu2 B1 73.7(3) . 2_765 ?
B1 Eu2 B1 87.6(7) . 2_765 ?
B1 Eu2 B1 87.6(7) 3_675 2_765 ?
O14 Eu3 O14 85.2(3) 8_764 9_564 ?
O14 Eu3 O14 85.2(3) 8_764 7_544 ?
O14 Eu3 O14 85.2(3) 9_564 7_544 ?
O14 Eu3 O6 134.2(3) 8_764 2_765 ?
O14 Eu3 O6 78.0(3) 9_564 2_765 ?
O14 Eu3 O6 134.3(3) 7_544 2_765 ?
O14 Eu3 O6 134.3(3) 8_764 3_675 ?
O14 Eu3 O6 134.2(3) 9_564 3_675 ?
O14 Eu3 O6 78.0(3) 7_544 3_675 ?
O6 Eu3 O6 84.0(3) 2_765 3_675 ?
O14 Eu3 O6 78.0(3) 8_764 . ?
O14 Eu3 O6 134.3(3) 9_564 . ?
O14 Eu3 O6 134.2(3) 7_544 . ?
O6 Eu3 O6 84.0(3) 2_765 . ?
O6 Eu3 O6 84.0(3) 3_675 . ?
O14 Eu3 O16 50.8(3) 8_764 9_674 ?
O14 Eu3 O16 114.4(3) 9_564 9_674 ?
O14 Eu3 O16 50.8(3) 7_544 9_674 ?
O6 Eu3 O16 167.6(3) 2_765 9_674 ?
O6 Eu3 O16 86.9(3) 3_675 9_674 ?
O6 Eu3 O16 86.8(3) . 9_674 ?
O14 Eu3 O16 114.4(3) 8_764 8_754 ?
O14 Eu3 O16 50.8(3) 9_564 8_754 ?
O14 Eu3 O16 50.8(3) 7_544 8_754 ?
O6 Eu3 O16 86.9(3) 2_765 8_754 ?
O6 Eu3 O16 86.7(3) 3_675 8_754 ?
O6 Eu3 O16 167.6(3) . 8_754 ?
O16 Eu3 O16 101.0(2) 9_674 8_754 ?
O14 Eu3 O16 50.8(3) 8_764 7_444 ?
O14 Eu3 O16 50.8(3) 9_564 7_444 ?
O14 Eu3 O16 114.4(3) 7_544 7_444 ?
O6 Eu3 O16 86.7(3) 2_765 7_444 ?
O6 Eu3 O16 167.6(3) 3_675 7_444 ?
O6 Eu3 O16 86.9(3) . 7_444 ?
O16 Eu3 O16 101.0(2) 9_674 7_444 ?
O16 Eu3 O16 101.0(2) 8_754 7_444 ?
O14 Eu3 B4 67.4(4) 8_764 7_444 ?
O14 Eu3 B4 24.0(3) 9_564 7_444 ?
O14 Eu3 B4 99.4(5) 7_544 7_444 ?
O6 Eu3 B4 81.7(5) 2_765 7_444 ?
O6 Eu3 B4 156.8(4) 3_675 7_444 ?
O6 Eu3 B4 112.4(4) . 7_444 ?
O16 Eu3 B4 109.6(5) 9_674 7_444 ?
O16 Eu3 B4 74.4(3) 8_754 7_444 ?
O16 Eu3 B4 26.8(3) 7_444 7_444 ?
O14 Eu3 B4 24.0(3) 8_764 9_674 ?
O14 Eu3 B4 99.4(5) 9_564 9_674 ?
O14 Eu3 B4 67.4(4) 7_544 9_674 ?
O6 Eu3 B4 156.8(4) 2_765 9_674 ?
O6 Eu3 B4 112.4(4) 3_675 9_674 ?
O6 Eu3 B4 81.7(5) . 9_674 ?
O16 Eu3 B4 26.8(3) 9_674 9_674 ?
O16 Eu3 B4 109.6(5) 8_754 9_674 ?
O16 Eu3 B4 74.4(3) 7_444 9_674 ?
B4 Eu3 B4 87.0(7) 7_444 9_674 ?
O14 Eu3 B4 99.4(5) 8_764 8_754 ?
O14 Eu3 B4 67.4(4) 9_564 8_754 ?
O14 Eu3 B4 24.0(4) 7_544 8_754 ?
O6 Eu3 B4 112.4(4) 2_765 8_754 ?
O6 Eu3 B4 81.7(5) 3_675 8_754 ?
O6 Eu3 B4 156.8(4) . 8_754 ?
O16 Eu3 B4 74.4(3) 9_674 8_754 ?
O16 Eu3 B4 26.8(3) 8_754 8_754 ?
O16 Eu3 B4 109.6(5) 7_444 8_754 ?
B4 Eu3 B4 87.0(7) 7_444 8_754 ?
B4 Eu3 B4 87.0(7) 9_674 8_754 ?
O4 B1 O7 110.4(16) . . ?
O4 B1 O6 111.3(15) . 7_544 ?
O7 B1 O6 110.3(16) . 7_544 ?
O4 B1 O9 112.8(15) . . ?
O7 B1 O9 105.2(14) . . ?
O6 B1 O9 106.5(16) 7_544 . ?
O4 B1 Eu2 130.5(10) . . ?
O7 B1 Eu2 39.4(8) . . ?
O6 B1 Eu2 116.1(16) 7_544 . ?
O9 B1 Eu2 66.2(9) . . ?
O4 B1 Eu1 126.0(10) . 4_554 ?
O7 B1 Eu1 120.6(16) . 4_554 ?
O6 B1 Eu1 67.1(9) 7_544 4_554 ?
O9 B1 Eu1 39.4(7) . 4_554 ?
Eu2 B1 Eu1 86.0(7) . 4_554 ?
O3 B2 O6 111.8(15) . 7_444 ?
O3 B2 O7 109.5(16) . 3_675 ?
O6 B2 O7 109.9(16) 7_444 3_675 ?
O3 B2 O9 113.5(15) . 2_765 ?
O6 B2 O9 106.7(16) 7_444 2_765 ?
O7 B2 O9 105.3(14) 3_675 2_765 ?
O3 B2 Eu2 130.0(10) . . ?
O6 B2 Eu2 115.9(16) 7_444 . ?
O7 B2 Eu2 39.5(7) 3_675 . ?
O9 B2 Eu2 66.0(9) 2_765 . ?
O3 B2 Eu1 126.9(10) . 4_454 ?
O6 B2 Eu1 67.3(9) 7_444 4_454 ?
O7 B2 Eu1 120.7(16) 3_675 4_454 ?
O9 B2 Eu1 39.4(7) 2_765 4_454 ?
Eu2 B2 Eu1 86.0(7) . 4_454 ?
O2 B3 O15 110.4(16) . . ?
O2 B3 O16 111.4(15) . 3_685 ?
O15 B3 O16 110.9(16) . 3_685 ?
O2 B3 O14 111.5(16) . . ?
O15 B3 O14 106.3(15) . . ?
O16 B3 O14 106.0(16) 3_685 . ?
O2 B3 Eu3 125.5(10) . 4_455 ?
O15 B3 Eu3 121.2(17) . 4_455 ?
O16 B3 Eu3 66.3(9) 3_685 4_455 ?
O14 B3 Eu3 39.8(7) . 4_455 ?
O2 B3 Eu1 131.2(10) . . ?
O15 B3 Eu1 39.3(8) . . ?
O16 B3 Eu1 115.5(16) 3_685 . ?
O14 B3 Eu1 67.6(9) . . ?
Eu3 B3 Eu1 86.4(7) 4_455 . ?
O5 B4 O15 110.2(16) . . ?
O5 B4 O16 111.7(16) . . ?
O15 B4 O16 110.6(16) . . ?
O5 B4 O14 111.3(15) . 3_675 ?
O15 B4 O14 106.6(15) . 3_675 ?
O16 B4 O14 106.3(16) . 3_675 ?
O5 B4 Eu3 125.4(10) . 4 ?
O15 B4 Eu3 121.5(17) . 4 ?
O16 B4 Eu3 66.4(9) . 4 ?
O14 B4 Eu3 39.9(7) 3_675 4 ?
O5 B4 Eu1 130.9(11) . . ?
O15 B4 Eu1 39.5(8) . . ?
O16 B4 Eu1 115.4(16) . . ?
O14 B4 Eu1 67.6(9) 3_675 . ?
Eu3 B4 Eu1 86.4(7) 4 . ?
O4 B5 O3 123.4(14) . 1_655 ?
O4 B5 O12 117.7(15) . . ?
O3 B5 O12 118.3(15) 1_655 . ?
O5 B6 O2 122.0(14) 3_685 . ?
O5 B6 O10 117.7(15) 3_685 . ?
O2 B6 O10 119.1(15) . . ?
O12 B7 O11 118.9(16) . . ?
O12 B7 O8 116.5(15) . . ?
O11 B7 O8 117.1(14) . . ?
O10 B8 O13 118.5(14) . . ?
O10 B8 O8 115.7(16) . 2_766 ?
O13 B8 O8 118.6(14) . 2_766 ?
O1 B9 O13 132.5(19) . 3_675 ?
O1 B9 O11 108.8(17) . 1_556 ?
O13 B9 O11 118.7(17) 3_675 1_556 ?
B9 O1 B9 115.9(8) 3_675 2_765 ?
B9 O1 B9 115.9(8) 3_675 . ?
B9 O1 B9 115.9(8) 2_765 . ?
B9 O1 Ba2 101.9(11) 3_675 1_556 ?
B9 O1 Ba2 101.9(11) 2_765 1_556 ?
B9 O1 Ba2 101.9(11) . 1_556 ?
B6 O2 B3 122.7(14) . . ?
B6 O2 Ba1 131.2(12) . . ?
B3 O2 Ba1 106.0(9) . . ?
B5 O3 B2 121.1(14) 1_455 . ?
B5 O3 Ba2 132.6(13) 1_455 . ?
B2 O3 Ba2 106.3(9) . . ?
B5 O4 B1 122.1(13) . . ?
B5 O4 Ba2 132.0(12) . . ?
B1 O4 Ba2 105.8(8) . . ?
B6 O5 B4 122.1(14) 2_875 . ?
B6 O5 Ba1 131.8(12) 2_875 . ?
B4 O5 Ba1 106.1(9) . . ?
B2 O6 B1 118.7(14) 4 4_455 ?
B2 O6 Eu3 119.7(9) 4 . ?
B1 O6 Eu3 119.2(10) 4_455 . ?
B2 O6 Eu1 86.4(9) 4 7_554 ?
B1 O6 Eu1 86.5(9) 4_455 7_554 ?
Eu3 O6 Eu1 112.2(3) . 7_554 ?
B1 O7 B2 126.0(13) . 2_765 ?
B1 O7 Eu2 117.2(10) . . ?
B2 O7 Eu2 116.8(10) 2_765 . ?
B8 O8 B7 117.1(13) 3_674 . ?
B2 O9 B1 123.8(14) 3_675 . ?
B2 O9 Eu1 116.8(9) 3_675 4_554 ?
B1 O9 Eu1 116.7(9) . 4_554 ?
B2 O9 Eu2 87.1(9) 3_675 . ?
B1 O9 Eu2 86.8(9) . . ?
Eu1 O9 Eu2 113.4(3) 4_554 . ?
B8 O10 B6 141.0(15) . . ?
B7 O11 B9 120.4(14) . 1_554 ?
B7 O11 Ba2 133.3(10) . . ?
B9 O11 Ba2 106.3(11) 1_554 . ?
B7 O12 B5 144.1(14) . . ?
B8 O13 B9 119.5(14) . 2_765 ?
B8 O13 Ba1 134.3(9) . . ?
B9 O13 Ba1 106.2(11) 2_765 . ?
B4 O14 B3 126.1(14) 2_765 . ?
B4 O14 Eu3 116.1(10) 2_765 4_455 ?
B3 O14 Eu3 116.2(10) . 4_455 ?
B4 O14 Eu1 85.9(9) 2_765 . ?
B3 O14 Eu1 85.9(9) . . ?
Eu3 O14 Eu1 112.3(3) 4_455 . ?
B3 O15 B4 125.1(14) . . ?
B3 O15 Eu1 117.7(11) . . ?
B4 O15 Eu1 117.2(10) . . ?
B4 O16 B3 119.7(14) . 2_875 ?
B4 O16 Eu2 118.7(9) . 7 ?
B3 O16 Eu2 118.4(9) 2_875 7 ?
B4 O16 Eu3 86.8(9) . 4 ?
B3 O16 Eu3 86.9(9) 2_875 4 ?
Eu2 O16 Eu3 114.0(3) 7 4 ?
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 O5 2.868(14) . ?
Ba1 O5 2.868(13) 3_675 ?
Ba1 O5 2.868(13) 2_765 ?
Ba1 O2 2.877(13) . ?
Ba1 O2 2.877(13) 2_765 ?
Ba1 O2 2.877(13) 3_675 ?
Ba1 O13 2.879(11) 3_675 ?
Ba1 O13 2.879(11) 2_765 ?
Ba1 O13 2.879(11) . ?
Ba1 Eu1 4.436(4) . ?
Ba2 O3 2.874(13) . ?
Ba2 O3 2.874(13) 3_675 ?
Ba2 O3 2.874(12) 2_765 ?
Ba2 O4 2.887(12) 3_675 ?
Ba2 O4 2.887(12) 2_765 ?
Ba2 O4 2.887(12) . ?
Ba2 O11 2.894(11) . ?
Ba2 O11 2.894(11) 3_675 ?
Ba2 O11 2.895(11) 2_765 ?
Ba2 O1 3.050(14) 1_554 ?
Ba2 Eu2 4.378(4) . ?
Eu1 O9 2.352(8) 7_445 ?
Eu1 O9 2.352(9) 9_675 ?
Eu1 O9 2.352(8) 8_755 ?
Eu1 O15 2.368(9) . ?
Eu1 O15 2.368(8) 3_675 ?
Eu1 O15 2.368(9) 2_765 ?
Eu1 O6 3.055(8) 4_445 ?
Eu1 O6 3.055(9) 5_765 ?
Eu1 O6 3.055(8) 6_575 ?
Eu1 O14 3.066(8) . ?
Eu1 O14 3.066(8) 3_675 ?
Eu1 O14 3.066(9) 2_765 ?
Eu2 O7 2.351(8) . ?
Eu2 O7 2.352(8) 3_675 ?
Eu2 O7 2.352(8) 2_765 ?
Eu2 O16 2.357(8) 4_444 ?
Eu2 O16 2.357(8) 5_764 ?
Eu2 O16 2.357(8) 6_574 ?
Eu2 O9 3.016(9) 3_675 ?
Eu2 O9 3.016(9) 2_765 ?
Eu2 O9 3.016(9) . ?
Eu2 B1 3.29(2) . ?
Eu2 B1 3.29(2) 3_675 ?
Eu2 B1 3.29(2) 2_765 ?
Eu3 O14 2.331(8) 8_764 ?
Eu3 O14 2.331(8) 9_564 ?
Eu3 O14 2.331(8) 7_544 ?
Eu3 O6 2.348(8) 2_765 ?
Eu3 O6 2.348(8) 3_675 ?
Eu3 O6 2.348(9) . ?
Eu3 O16 2.997(9) 9_674 ?
Eu3 O16 2.997(8) 8_754 ?
Eu3 O16 2.997(8) 7_444 ?
Eu3 B4 3.27(2) 7_444 ?
Eu3 B4 3.27(2) 9_674 ?
Eu3 B4 3.27(2) 8_754 ?
B1 O4 1.44(4) . ?
B1 O7 1.47(2) . ?
B1 O6 1.47(2) 7_544 ?
B1 O9 1.50(2) . ?
B2 O3 1.45(4) . ?
B2 O6 1.47(2) 7_444 ?
B2 O7 1.481(19) 3_675 ?
B2 O9 1.49(2) 2_765 ?
B3 O2 1.45(4) . ?
B3 O15 1.459(19) . ?
B3 O16 1.48(2) 3_685 ?
B3 O14 1.48(2) . ?
B4 O5 1.46(4) . ?
B4 O15 1.47(2) . ?
B4 O16 1.48(2) . ?
B4 O14 1.48(2) 3_675 ?
B5 O4 1.34(2) . ?
B5 O3 1.34(2) 1_655 ?
B5 O12 1.398(17) . ?
B6 O5 1.36(2) 3_685 ?
B6 O2 1.36(2) . ?
B6 O10 1.376(17) . ?
B7 O12 1.25(2) . ?
B7 O11 1.30(2) . ?
B7 O8 1.39(2) . ?
B8 O10 1.28(2) . ?
B8 O13 1.31(2) . ?
B8 O8 1.37(2) 2_766 ?
B9 O1 1.29(2) . ?
B9 O13 1.38(2) 3_675 ?
B9 O11 1.40(2) 1_556 ?
