#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/36/4343620.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_4343620
loop_
_publ_author_name
'Sanjeewa, Liurukara D.'
'McGuire, Michael A.'
'Garlea, Vasile O.'
'Hu, Longyu'
'Chumanov, George'
'McMillen, Colin D.'
'Kolis, Joseph W.'
_publ_section_title
;
 Hydrothermal Synthesis and Characterization of Novel Brackebuschite-Type
 Transition Metal Vanadates: Ba2M(VO4)2(OH), M = V(3+), Mn(3+), and
 Fe(3+), with Interesting Jahn-Teller and Spin-Liquid Behavior.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7014
_journal_page_last               7020
_journal_paper_doi               10.1021/acs.inorgchem.5b01037
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ba2 H O9 V3'
_chemical_formula_weight         572.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8783(16)
_cell_length_b                   6.1369(12)
_cell_length_c                   9.1836(18)
_cell_measurement_reflns_used    3321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.41
_cell_volume                     408.50(17)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC8S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3321
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.824
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB,RIGAKU/MSC,The Woodlands,TX,USA,1999.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.0158(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         804
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+2.4961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                796
_reflns_number_total             804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01037_si_001.cif
_cod_data_source_block           Ba2HO9V3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343620--4343623.cif.
;
_cod_original_cell_volume        408.51(14)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4343620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.68105(5) 0.2500 0.59068(5) 0.00940(19) Uani 1 2 d S
Ba2 Ba 0.26182(6) 0.2500 0.75639(5) 0.01291(19) Uani 1 2 d S
V V 1.0000 0.0000 1.0000 0.0053(3) Uani 1 2 d S
V1 V 0.95328(15) -0.2500 0.66603(13) 0.0059(3) Uani 1 2 d S
V2 V 0.43673(16) 0.2500 0.17364(14) 0.0062(3) Uani 1 2 d S
O1 O 0.9938(5) -0.0107(6) 0.7803(4) 0.0097(7) Uani 1 1 d .
O2 O 0.4995(5) 0.0296(6) 0.2930(4) 0.0129(7) Uani 1 1 d .
O3 O 0.1920(6) 0.2500 0.0484(5) 0.0086(9) Uani 1 2 d S
O4 O 0.7318(7) -0.2500 0.5421(6) 0.0140(10) Uani 1 2 d S
O5 O 0.8240(6) 0.2500 0.9327(6) 0.0053(10) Uani 1 2 d SD
H5 H 0.739(10) 0.2500 0.974(10) 0.02(2) Uiso 1 2 d SD
O6 O 1.0786(7) -0.2500 0.5560(6) 0.0175(11) Uani 1 2 d S
O7 O 0.5514(7) 0.2500 0.0541(6) 0.0219(12) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'
H H 0.0000 0.0000 '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
O2 Ba1 O2 78.85(15) 3_656 2_656
O2 Ba1 O6 140.57(7) 3_656 3_756
O2 Ba1 O6 140.57(8) 2_656 3_756
O2 Ba1 O2 86.23(11) 3_656 .
O2 Ba1 O2 122.09(6) 2_656 .
O6 Ba1 O2 73.32(12) 3_756 .
O2 Ba1 O2 122.09(6) 3_656 4_565
O2 Ba1 O2 86.23(11) 2_656 4_565
O6 Ba1 O2 73.32(12) 3_756 4_565
O2 Ba1 O2 56.07(14) . 4_565
O2 Ba1 O1 124.87(10) 3_656 4_565
O2 Ba1 O1 82.33(10) 2_656 4_565
O6 Ba1 O1 72.72(11) 3_756 4_565
O2 Ba1 O1 145.50(10) . 4_565
O2 Ba1 O1 107.58(9) 4_565 4_565
O2 Ba1 O1 82.33(10) 3_656 .
O2 Ba1 O1 124.87(10) 2_656 .
O6 Ba1 O1 72.72(11) 3_756 .
O2 Ba1 O1 107.58(9) . .
O2 Ba1 O1 145.50(10) 4_565 .
O1 Ba1 O1 67.47(14) 4_565 .
O2 Ba1 O5 67.16(10) 3_656 .
O2 Ba1 O5 67.16(10) 2_656 .
O6 Ba1 O5 119.18(14) 3_756 .
O2 Ba1 O5 150.31(8) . .
O2 Ba1 O5 150.31(8) 4_565 .
O1 Ba1 O5 57.77(9) 4_565 .
O1 Ba1 O5 57.77(9) . .
O2 Ba1 O4 60.30(10) 3_656 3_656
O2 Ba1 O4 60.30(10) 2_656 3_656
O6 Ba1 O4 130.88(15) 3_756 3_656
O2 Ba1 O4 63.69(11) . 3_656
O2 Ba1 O4 63.69(11) 4_565 3_656
O1 Ba1 O4 141.42(8) 4_565 3_656
O1 Ba1 O4 141.42(8) . 3_656
O5 Ba1 O4 109.94(14) . 3_656
O2 Ba1 O4 63.44(12) 3_656 .
O2 Ba1 O4 142.24(11) 2_656 .
O6 Ba1 O4 77.19(9) 3_756 .
O2 Ba1 O4 56.69(12) . .
O2 Ba1 O4 111.52(12) 4_565 .
O1 Ba1 O4 120.06(11) 4_565 .
O1 Ba1 O4 54.45(11) . .
O5 Ba1 O4 97.87(9) . .
O4 Ba1 O4 96.90(9) 3_656 .
O2 Ba1 O4 142.24(11) 3_656 1_565
O2 Ba1 O4 63.44(12) 2_656 1_565
O6 Ba1 O4 77.19(9) 3_756 1_565
O2 Ba1 O4 111.52(12) . 1_565
O2 Ba1 O4 56.69(12) 4_565 1_565
O1 Ba1 O4 54.45(11) 4_565 1_565
O1 Ba1 O4 120.06(11) . 1_565
O5 Ba1 O4 97.87(9) . 1_565
O4 Ba1 O4 96.90(9) 3_656 1_565
O4 Ba1 O4 154.09(18) . 1_565
O2 Ba1 V2 106.24(8) 3_656 .
O2 Ba1 V2 106.24(8) 2_656 .
O6 Ba1 V2 69.76(12) 3_756 .
O2 Ba1 V2 28.06(7) . .
O2 Ba1 V2 28.06(7) 4_565 .
O1 Ba1 V2 128.76(7) 4_565 .
O1 Ba1 V2 128.76(7) . .
O5 Ba1 V2 171.06(9) . .
O4 Ba1 V2 61.12(10) 3_656 .
O4 Ba1 V2 83.82(9) . .
O4 Ba1 V2 83.82(9) 1_565 .
O2 Ba2 O2 78.49(15) 2_656 3_656
O2 Ba2 O1 174.07(10) 2_656 1_455
O2 Ba2 O1 104.60(11) 3_656 1_455
O2 Ba2 O1 104.60(11) 2_656 4_465
O2 Ba2 O1 174.07(10) 3_656 4_465
O1 Ba2 O1 71.88(14) 1_455 4_465
O2 Ba2 O4 63.27(11) 2_656 3_656
O2 Ba2 O4 63.27(11) 3_656 3_656
O1 Ba2 O4 113.33(11) 1_455 3_656
O1 Ba2 O4 113.33(11) 4_465 3_656
O2 Ba2 O7 79.03(11) 2_656 1_556
O2 Ba2 O7 79.03(11) 3_656 1_556
O1 Ba2 O7 106.43(11) 1_455 1_556
O1 Ba2 O7 106.43(11) 4_465 1_556
O4 Ba2 O7 130.28(15) 3_656 1_556
O2 Ba2 O3 122.83(10) 2_656 1_556
O2 Ba2 O3 122.83(10) 3_656 1_556
O1 Ba2 O3 59.94(10) 1_455 1_556
O1 Ba2 O3 59.94(10) 4_465 1_556
O4 Ba2 O3 171.06(14) 3_656 1_556
O7 Ba2 O3 58.66(14) 1_556 1_556
O2 Ba2 O6 104.66(11) 2_656 3_656
O2 Ba2 O6 104.66(11) 3_656 3_656
O1 Ba2 O6 69.76(10) 1_455 3_656
O1 Ba2 O6 69.76(10) 4_465 3_656
O4 Ba2 O6 54.58(14) 3_656 3_656
O7 Ba2 O6 175.15(14) 1_556 3_656
O3 Ba2 O6 116.49(13) 1_556 3_656
O2 Ba2 V2 100.39(8) 2_656 1_556
O2 Ba2 V2 100.39(8) 3_656 1_556
O1 Ba2 V2 84.13(8) 1_455 1_556
O1 Ba2 V2 84.13(8) 4_465 1_556
O4 Ba2 V2 157.97(11) 3_656 1_556
O7 Ba2 V2 27.70(11) 1_556 1_556
O3 Ba2 V2 30.96(9) 1_556 1_556
O6 Ba2 V2 147.45(10) 3_656 1_556
O2 Ba2 V1 83.30(8) 2_656 3_656
O2 Ba2 V1 83.30(8) 3_656 3_656
O1 Ba2 V1 91.98(8) 1_455 3_656
O1 Ba2 V1 91.98(8) 4_465 3_656
O4 Ba2 V1 26.83(10) 3_656 3_656
O7 Ba2 V1 157.11(11) 1_556 3_656
O3 Ba2 V1 144.23(9) 1_556 3_656
O6 Ba2 V1 27.74(10) 3_656 3_656
V2 Ba2 V1 175.19(3) 1_556 3_656
O2 Ba2 V2 23.61(8) 2_656 3_666
O2 Ba2 V2 96.40(8) 3_656 3_666
O1 Ba2 V2 156.67(7) 1_455 3_666
O1 Ba2 V2 87.98(7) 4_465 3_666
O4 Ba2 V2 85.07(7) 3_656 3_666
O7 Ba2 V2 67.38(5) 1_556 3_666
O3 Ba2 V2 100.05(6) 1_556 3_666
O6 Ba2 V2 114.86(5) 3_656 3_666
V2 Ba2 V2 82.14(3) 1_556 3_666
V1 Ba2 V2 100.59(3) 3_656 3_666
O2 Ba2 V2 96.40(8) 2_656 3_656
O2 Ba2 V2 23.61(8) 3_656 3_656
O1 Ba2 V2 87.98(7) 1_455 3_656
O1 Ba2 V2 156.67(7) 4_465 3_656
O4 Ba2 V2 85.07(6) 3_656 3_656
O7 Ba2 V2 67.38(5) 1_556 3_656
O3 Ba2 V2 100.05(6) 1_556 3_656
O6 Ba2 V2 114.86(5) 3_656 3_656
V2 Ba2 V2 82.14(3) 1_556 3_656
V1 Ba2 V2 100.59(3) 3_656 3_656
V2 Ba2 V2 108.62(3) 3_666 3_656
O5 V O5 180.000(1) . 3_757
O5 V O1 91.53(17) . 3_757
O5 V O1 88.47(17) 3_757 3_757
O5 V O1 88.47(17) . .
O5 V O1 91.53(17) 3_757 .
O1 V O1 180.000(1) 3_757 .
O5 V O3 98.16(14) . 3_656
O5 V O3 81.84(14) 3_757 3_656
O1 V O3 88.18(16) 3_757 3_656
O1 V O3 91.82(16) . 3_656
O5 V O3 81.84(14) . 1_656
O5 V O3 98.16(14) 3_757 1_656
O1 V O3 91.82(16) 3_757 1_656
O1 V O3 88.18(16) . 1_656
O3 V O3 180.0(3) 3_656 1_656
O5 V V 39.80(10) . 2_757
O5 V V 140.20(10) 3_757 2_757
O1 V V 88.12(10) 3_757 2_757
O1 V V 91.88(10) . 2_757
O3 V V 137.62(10) 3_656 2_757
O3 V V 42.38(10) 1_656 2_757
O5 V V 140.20(10) . 2_747
O5 V V 39.80(10) 3_757 2_747
O1 V V 91.88(10) 3_757 2_747
O1 V V 88.12(10) . 2_747
O3 V V 42.38(10) 3_656 2_747
O3 V V 137.62(10) 1_656 2_747
V V V 180.0 2_757 2_747
O5 V Ba2 91.18(12) . 3_657
O5 V Ba2 88.82(12) 3_757 3_657
O1 V Ba2 40.90(10) 3_757 3_657
O1 V Ba2 139.10(10) . 3_657
O3 V Ba2 47.78(13) 3_656 3_657
O3 V Ba2 132.22(13) 1_656 3_657
V V Ba2 113.150(7) 2_757 3_657
V V Ba2 66.850(7) 2_747 3_657
O5 V Ba2 88.82(12) . 1_655
O5 V Ba2 91.18(12) 3_757 1_655
O1 V Ba2 139.10(10) 3_757 1_655
O1 V Ba2 40.90(10) . 1_655
O3 V Ba2 132.22(13) 3_656 1_655
O3 V Ba2 47.78(13) 1_656 1_655
V V Ba2 66.850(7) 2_757 1_655
V V Ba2 113.150(7) 2_747 1_655
Ba2 V Ba2 180.0 3_657 1_655
O5 V Ba1 134.70(14) . 3_757
O5 V Ba1 45.30(14) 3_757 3_757
O1 V Ba1 45.01(10) 3_757 3_757
O1 V Ba1 134.99(10) . 3_757
O3 V Ba1 93.19(12) 3_656 3_757
O3 V Ba1 86.81(12) 1_656 3_757
V V Ba1 113.017(9) 2_757 3_757
V V Ba1 66.983(9) 2_747 3_757
Ba2 V Ba1 65.229(18) 3_657 3_757
Ba2 V Ba1 114.771(18) 1_655 3_757
O5 V Ba1 45.30(14) . .
O5 V Ba1 134.70(14) 3_757 .
O1 V Ba1 134.99(10) 3_757 .
O1 V Ba1 45.01(10) . .
O3 V Ba1 86.81(12) 3_656 .
O3 V Ba1 93.19(12) 1_656 .
V V Ba1 66.983(9) 2_757 .
V V Ba1 113.017(9) 2_747 .
Ba2 V Ba1 114.771(18) 3_657 .
Ba2 V Ba1 65.229(18) 1_655 .
Ba1 V Ba1 180.0 3_757 .
O6 V1 O4 107.2(3) . .
O6 V1 O1 110.45(14) . .
O4 V1 O1 107.67(14) . .
O6 V1 O1 110.45(14) . 4
O4 V1 O1 107.67(15) . 4
O1 V1 O1 113.1(2) . 4
O6 V1 Ba2 58.90(19) . 3_656
O4 V1 Ba2 48.33(18) . 3_656
O1 V1 Ba2 123.05(11) . 3_656
O1 V1 Ba2 123.05(11) 4 3_656
O6 V1 Ba1 109.18(9) . 1_545
O4 V1 Ba1 59.41(4) . 1_545
O1 V1 Ba1 140.37(11) . 1_545
O1 V1 Ba1 50.77(12) 4 1_545
Ba2 V1 Ba1 78.51(3) 3_656 1_545
O6 V1 Ba1 109.18(9) . .
O4 V1 Ba1 59.41(4) . .
O1 V1 Ba1 50.77(11) . .
O1 V1 Ba1 140.37(11) 4 .
Ba2 V1 Ba1 78.51(3) 3_656 .
Ba1 V1 Ba1 114.37(3) 1_545 .
O6 V1 Ba2 69.64(10) . 1_655
O4 V1 Ba2 123.89(5) . 1_655
O1 V1 Ba2 40.95(11) . 1_655
O1 V1 Ba2 126.35(12) 4 1_655
Ba2 V1 Ba2 103.17(3) 3_656 1_655
Ba1 V1 Ba2 176.62(3) 1_545 1_655
Ba1 V1 Ba2 68.94(2) . 1_655
O6 V1 Ba2 69.64(10) . 1_645
O4 V1 Ba2 123.89(5) . 1_645
O1 V1 Ba2 126.35(12) . 1_645
O1 V1 Ba2 40.95(10) 4 1_645
Ba2 V1 Ba2 103.17(3) 3_656 1_645
Ba1 V1 Ba2 68.94(2) 1_545 1_645
Ba1 V1 Ba2 176.62(3) . 1_645
Ba2 V1 Ba2 107.74(3) 1_655 1_645
O7 V2 O2 109.26(15) . 4_565
O7 V2 O2 109.26(15) . .
O2 V2 O2 106.5(3) 4_565 .
O7 V2 O3 107.3(2) . .
O2 V2 O3 112.28(14) 4_565 .
O2 V2 O3 112.28(15) . .
O7 V2 Ba2 50.87(19) . 1_554
O2 V2 Ba2 126.55(13) 4_565 1_554
O2 V2 Ba2 126.55(13) . 1_554
O3 V2 Ba2 56.40(15) . 1_554
O7 V2 Ba1 120.26(19) . .
O2 V2 Ba1 53.30(13) 4_565 .
O2 V2 Ba1 53.30(13) . .
O3 V2 Ba1 132.47(16) . .
Ba2 V2 Ba1 171.13(4) 1_554 .
O7 V2 Ba2 69.29(9) . 3_666
O2 V2 Ba2 40.02(12) 4_565 3_666
O2 V2 Ba2 122.38(13) . 3_666
O3 V2 Ba2 123.23(4) . 3_666
Ba2 V2 Ba2 97.86(3) 1_554 3_666
Ba1 V2 Ba2 77.14(3) . 3_666
O7 V2 Ba2 69.29(9) . 3_656
O2 V2 Ba2 122.38(13) 4_565 3_656
O2 V2 Ba2 40.03(12) . 3_656
O3 V2 Ba2 123.23(4) . 3_656
Ba2 V2 Ba2 97.86(3) 1_554 3_656
Ba1 V2 Ba2 77.14(3) . 3_656
Ba2 V2 Ba2 108.62(3) 3_666 3_656
V1 O1 V 123.77(18) . .
V1 O1 Ba2 114.01(15) . 1_655
V O1 Ba2 110.39(14) . 1_655
V1 O1 Ba1 100.99(14) . .
V O1 Ba1 105.59(13) . .
Ba2 O1 Ba1 97.55(11) 1_655 .
V2 O2 Ba1 134.41(17) . 3_656
V2 O2 Ba2 116.37(17) . 3_656
Ba1 O2 Ba2 99.87(12) 3_656 3_656
V2 O2 Ba1 98.64(16) . .
Ba1 O2 Ba1 93.77(11) 3_656 .
Ba2 O2 Ba1 109.70(12) 3_656 .
V2 O3 V 129.70(12) . 1_454
V2 O3 V 129.70(12) . 2_656
V O3 V 95.24(19) 1_454 2_656
V2 O3 Ba2 92.64(18) . 1_554
V O3 Ba2 100.69(15) 1_454 1_554
V O3 Ba2 100.69(15) 2_656 1_554
V1 O4 Ba2 104.8(2) . 3_656
V1 O4 Ba1 163.1(3) . 3_656
Ba2 O4 Ba1 92.02(15) 3_656 3_656
V1 O4 Ba1 93.45(10) . 1_545
Ba2 O4 Ba1 101.15(9) 3_656 1_545
Ba1 O4 Ba1 83.10(9) 3_656 1_545
V1 O4 Ba1 93.45(10) . .
Ba2 O4 Ba1 101.15(9) 3_656 .
Ba1 O4 Ba1 83.10(9) 3_656 .
Ba1 O4 Ba1 154.09(18) 1_545 .
V O5 V 100.4(2) 2_757 .
V O5 Ba1 105.31(15) 2_757 .
V O5 Ba1 105.31(15) . .
V1 O6 Ba1 173.2(3) . 3_756
V1 O6 Ba2 93.4(2) . 3_656
Ba1 O6 Ba2 93.44(16) 3_756 3_656
V2 O7 Ba2 101.4(2) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O2 2.702(3) 3_656
Ba1 O2 2.702(3) 2_656
Ba1 O6 2.720(5) 3_756
Ba1 O2 2.878(4) .
Ba1 O2 2.878(4) 4_565
Ba1 O1 2.881(4) 4_565
Ba1 O1 2.881(4) .
Ba1 O5 2.891(5) .
Ba1 O4 2.993(5) 3_656
Ba1 O4 3.1486(13) .
Ba1 O4 3.1486(13) 1_565
Ba1 V2 3.5491(17) .
Ba2 O2 2.712(3) 2_656
Ba2 O2 2.712(3) 3_656
Ba2 O1 2.726(3) 1_455
Ba2 O1 2.726(3) 4_465
Ba2 O4 2.761(5) 3_656
Ba2 O7 2.792(6) 1_556
Ba2 O3 2.941(5) 1_556
Ba2 O6 3.065(6) 3_656
Ba2 V2 3.5277(16) 1_556
Ba2 V1 3.5735(16) 3_656
Ba2 V2 3.7779(9) 3_666
Ba2 V2 3.7779(9) 3_656
V O5 1.997(3) .
V O5 1.997(3) 3_757
V O1 2.000(3) 3_757
V O1 2.000(3) .
V O3 2.077(3) 3_656
V O3 2.077(3) 1_656
V V 3.0684(6) 2_757
V V 3.0684(6) 2_747
V Ba2 3.9025(8) 3_657
V Ba2 3.9025(8) 1_655
V Ba1 3.9238(13) 3_757
V1 O6 1.666(5) .
V1 O4 1.669(5) .
V1 O1 1.760(3) .
V1 O1 1.760(3) 4
V1 Ba2 3.5735(16) 3_656
V1 Ba1 3.6511(9) 1_545
V1 Ba2 3.7990(9) 1_655
V1 Ba2 3.7990(9) 1_645
V2 O7 1.673(5) .
V2 O2 1.689(4) 4_565
V2 O2 1.689(4) .
V2 O3 1.817(5) .
V2 Ba2 3.5277(16) 1_554
V2 Ba2 3.7779(9) 3_666
V2 Ba2 3.7779(9) 3_656
O1 Ba2 2.726(3) 1_655
O2 Ba1 2.702(3) 3_656
O2 Ba2 2.712(3) 3_656
O3 V 2.077(3) 1_454
O3 V 2.077(3) 2_656
O3 Ba2 2.941(5) 1_554
O4 Ba2 2.761(5) 3_656
O4 Ba1 2.993(5) 3_656
O4 Ba1 3.1486(13) 1_545
O5 V 1.997(3) 2_757
O6 Ba1 2.720(5) 3_756
O6 Ba2 3.065(6) 3_656
O7 Ba2 2.792(6) 1_554
