 
data_x 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 ' Ba Mn9 O26 V6' 
_chemical_formula_weight          1353.43 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Ba'  'Ba'  -0.3244   2.2819 
 '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' 
 'Mn'  'Mn'   0.3368   0.7283 
 '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' 


 
_symmetry_cell_setting            'cubic' 
_symmetry_space_group_name_H-M     'Pa-3'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, y+1/2, -z+1/2' 
 'z, x, y' 
 '-z+1/2, -x, y+1/2' 
 'z+1/2, -x+1/2, -y' 
 '-z, x+1/2, -y+1/2' 
 'y, z, x' 
 'y+1/2, -z+1/2, -x' 
 '-y, z+1/2, -x+1/2' 
 '-y+1/2, -z, x+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 '-x-1/2, y-1/2, z' 
 'x, -y-1/2, z-1/2' 
 '-z, -x, -y' 
 'z-1/2, x, -y-1/2' 
 '-z-1/2, x-1/2, y' 
 'z, -x-1/2, y-1/2' 
 '-y, -z, -x' 
 '-y-1/2, z-1/2, x' 
 'y, -z-1/2, x-1/2' 
 'y-1/2, z, -x-1/2' 
 
_cell_length_a                    12.8373(2) 
_cell_length_b                    12.8373(2) 
_cell_length_c                    12.8373(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2115.54(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature           293.1500
_cell_measurement_reflns_used           5756
_cell_measurement_theta_min             2.2435
_cell_measurement_theta_max             27.4333 

 
_exptl_crystal_description              'octahedral'
_exptl_crystal_colour                   'black'
_exptl_crystal_size_max                 0.1500
_exptl_crystal_size_mid                 0.1200
_exptl_crystal_size_min                 0.1000
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.249 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2508 
_exptl_absorpt_coefficient_mu     9.619 
_exptl_absorpt_correction_type          'Multi-scan'
_exptl_absorpt_correction_T_max         1.0000
_exptl_absorpt_correction_T_min         0.7303 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device
;
Mercury2 (1x1 bin mode)
;
_diffrn_detector_area_resol_mean        13.6612
_diffrn_measurement_method              'CCD_Profile_fitting' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14142 
_diffrn_reflns_av_R_equivalents   0.0328 
_diffrn_reflns_av_sigmaI/netI     0.0145 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.75 
_diffrn_reflns_theta_max          27.43 
_reflns_number_total              810 
_reflns_number_gt                 809 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0380P)²+4.2742P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          810 
_refine_ls_number_parameters      65 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0273 
_refine_ls_R_factor_gt            0.0273 
_refine_ls_wR_factor_ref          0.0759 
_refine_ls_wR_factor_gt           0.0758 
_refine_ls_goodness_of_fit_ref    1.326 
_refine_ls_restrained_S_all       1.326 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ba Ba 0.0000 -0.5000 -0.5000 0.01346(18) Uani 1 6 d S . . 
Mn1 Mn 0.32465(4) -0.32465(4) -0.82465(4) 0.0085(2) Uani 1 3 d S . . 
Mn2 Mn 0.5000 0.0000 -1.0000 0.0079(3) Uani 1 6 d S . . 
Mn3 Mn 0.49478(4) -0.15977(4) -0.80648(4) 0.01061(18) Uani 1 1 d . . . 
V V 0.40761(4) -0.25409(4) -0.57290(4) 0.00661(18) Uani 1 1 d . . . 
O1 O 0.4799(2) -0.17046(19) -0.64230(19) 0.0123(5) Uani 1 1 d . . . 
O2 O 0.49134(18) -0.33052(19) -0.8212(2) 0.0109(5) Uani 1 1 d . . . 
O3 O 0.65540(19) -0.15540(19) -0.84460(19) 0.0105(8) Uani 1 3 d S . . 
O4 O 0.49308(18) -0.16899(19) -0.99687(19) 0.0093(5) Uani 1 1 d . . . 
O5 O 0.32771(19) -0.15665(19) -0.83304(19) 0.0102(5) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 
Mn1 O2 2.142(2) 6_454 ? 
Mn1 O2 2.142(2) . ? 
Mn1 O2 2.142(2) 11_554 ? 
Mn1 O5 2.160(2) 11_554 ? 
Mn1 O5 2.160(2) 6_454 ? 
Mn1 O5 2.160(2) . ? 
Mn1 Mn3 3.0503(5) . ? 
Mn1 Mn3 3.0503(5) 11_554 ? 
Mn1 Mn3 3.0503(5) 6_454 ? 
Mn2 O4 2.172(2) 12_543 ? 
Mn2 O4 2.172(2) 13_653 ? 
Mn2 O4 2.172(2) . ? 
Mn2 O4 2.172(2) 19_554 ? 
Mn2 O4 2.172(2) 7_654 ? 
Mn2 O4 2.172(2) 24_665 ? 
Mn2 Mn3 3.2222(5) 7_654 ? 
Mn2 Mn3 3.2222(5) 19_554 ? 
Mn2 Mn3 3.2222(5) . ? 
Mn2 Mn3 3.2222(5) 12_543 ? 
Mn2 Mn3 3.2222(5) 24_665 ? 
Mn2 Mn3 3.2222(5) 13_653 ? 
Mn3 O3 2.1199(18) . ? 
Mn3 O1 2.121(2) . ? 
Mn3 O4 2.166(2) 7_654 ? 
Mn3 O5 2.172(2) . ? 
Mn3 O2 2.201(2) . ? 
Mn3 O4 2.447(2) . ? 
Mn3 Mn3 3.3440(9) 7_654 ? 
Mn3 Mn3 3.3440(9) 12_543 ? 
V O1 1.675(3) . ? 
V O5 1.722(3) 6_454 ? 
V O2 1.735(3) 21_545 ? 
V O4 1.770(2) 16_556 ? 
O2 V 1.735(3) 17_554 ? 
O3 Mn3 2.1199(18) 12_543 ? 
O3 Mn3 2.1199(18) 7_654 ? 
O4 V 1.770(2) 16 ? 
O4 Mn3 2.166(2) 12_543 ? 
O5 V 1.722(3) 11_554 ? 
 
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 Mn1 O2 89.19(10) 6_454 . ? 
O2 Mn1 O2 89.19(10) 6_454 11_554 ? 
O2 Mn1 O2 89.19(10) . 11_554 ? 
O2 Mn1 O5 85.93(9) 6_454 11_554 ? 
O2 Mn1 O5 175.12(9) . 11_554 ? 
O2 Mn1 O5 91.03(9) 11_554 11_554 ? 
O2 Mn1 O5 91.03(9) 6_454 6_454 ? 
O2 Mn1 O5 85.93(9) . 6_454 ? 
O2 Mn1 O5 175.12(9) 11_554 6_454 ? 
O5 Mn1 O5 93.85(9) 11_554 6_454 ? 
O2 Mn1 O5 175.12(9) 6_454 . ? 
O2 Mn1 O5 91.03(9) . . ? 
O2 Mn1 O5 85.93(9) 11_554 . ? 
O5 Mn1 O5 93.85(9) 11_554 . ? 
O5 Mn1 O5 93.85(9) 6_454 . ? 
O2 Mn1 Mn3 135.29(7) 6_454 . ? 
O2 Mn1 Mn3 46.17(7) . . ? 
O2 Mn1 Mn3 92.12(7) 11_554 . ? 
O5 Mn1 Mn3 138.68(7) 11_554 . ? 
O5 Mn1 Mn3 84.29(7) 6_454 . ? 
O5 Mn1 Mn3 45.40(6) . . ? 
O2 Mn1 Mn3 92.12(7) 6_454 11_554 ? 
O2 Mn1 Mn3 135.29(7) . 11_554 ? 
O2 Mn1 Mn3 46.17(7) 11_554 11_554 ? 
O5 Mn1 Mn3 45.40(6) 11_554 11_554 ? 
O5 Mn1 Mn3 138.68(7) 6_454 11_554 ? 
O5 Mn1 Mn3 84.29(7) . 11_554 ? 
Mn3 Mn1 Mn3 119.902(2) . 11_554 ? 
O2 Mn1 Mn3 46.17(7) 6_454 6_454 ? 
O2 Mn1 Mn3 92.12(7) . 6_454 ? 
O2 Mn1 Mn3 135.29(7) 11_554 6_454 ? 
O5 Mn1 Mn3 84.29(7) 11_554 6_454 ? 
O5 Mn1 Mn3 45.40(6) 6_454 6_454 ? 
O5 Mn1 Mn3 138.68(7) . 6_454 ? 
Mn3 Mn1 Mn3 119.902(2) . 6_454 ? 
Mn3 Mn1 Mn3 119.902(2) 11_554 6_454 ? 
O4 Mn2 O4 88.67(8) 12_543 13_653 ? 
O4 Mn2 O4 91.33(8) 12_543 . ? 
O4 Mn2 O4 180.0 13_653 . ? 
O4 Mn2 O4 88.67(8) 12_543 19_554 ? 
O4 Mn2 O4 91.33(8) 13_653 19_554 ? 
O4 Mn2 O4 88.67(8) . 19_554 ? 
O4 Mn2 O4 91.33(8) 12_543 7_654 ? 
O4 Mn2 O4 88.67(8) 13_653 7_654 ? 
O4 Mn2 O4 91.33(8) . 7_654 ? 
O4 Mn2 O4 180.0 19_554 7_654 ? 
O4 Mn2 O4 180.00(12) 12_543 24_665 ? 
O4 Mn2 O4 91.33(8) 13_653 24_665 ? 
O4 Mn2 O4 88.67(8) . 24_665 ? 
O4 Mn2 O4 91.33(8) 19_554 24_665 ? 
O4 Mn2 O4 88.67(8) 7_654 24_665 ? 
O4 Mn2 Mn3 41.95(6) 12_543 7_654 ? 
O4 Mn2 Mn3 87.68(6) 13_653 7_654 ? 
O4 Mn2 Mn3 92.32(6) . 7_654 ? 
O4 Mn2 Mn3 130.62(6) 19_554 7_654 ? 
O4 Mn2 Mn3 49.38(6) 7_654 7_654 ? 
O4 Mn2 Mn3 138.05(6) 24_665 7_654 ? 
O4 Mn2 Mn3 138.05(6) 12_543 19_554 ? 
O4 Mn2 Mn3 92.32(6) 13_653 19_554 ? 
O4 Mn2 Mn3 87.68(6) . 19_554 ? 
O4 Mn2 Mn3 49.38(6) 19_554 19_554 ? 
O4 Mn2 Mn3 130.62(6) 7_654 19_554 ? 
O4 Mn2 Mn3 41.95(6) 24_665 19_554 ? 
Mn3 Mn2 Mn3 180.0 7_654 19_554 ? 
O4 Mn2 Mn3 92.32(6) 12_543 . ? 
O4 Mn2 Mn3 130.62(6) 13_653 . ? 
O4 Mn2 Mn3 49.38(6) . . ? 
O4 Mn2 Mn3 138.05(6) 19_554 . ? 
O4 Mn2 Mn3 41.95(6) 7_654 . ? 
O4 Mn2 Mn3 87.68(6) 24_665 . ? 
Mn3 Mn2 Mn3 62.516(14) 7_654 . ? 
Mn3 Mn2 Mn3 117.484(14) 19_554 . ? 
O4 Mn2 Mn3 49.38(6) 12_543 12_543 ? 
O4 Mn2 Mn3 138.05(6) 13_653 12_543 ? 
O4 Mn2 Mn3 41.95(6) . 12_543 ? 
O4 Mn2 Mn3 87.68(6) 19_554 12_543 ? 
O4 Mn2 Mn3 92.32(6) 7_654 12_543 ? 
O4 Mn2 Mn3 130.62(6) 24_665 12_543 ? 
Mn3 Mn2 Mn3 62.516(14) 7_654 12_543 ? 
Mn3 Mn2 Mn3 117.484(14) 19_554 12_543 ? 
Mn3 Mn2 Mn3 62.516(14) . 12_543 ? 
O4 Mn2 Mn3 130.62(6) 12_543 24_665 ? 
O4 Mn2 Mn3 41.95(6) 13_653 24_665 ? 
O4 Mn2 Mn3 138.05(6) . 24_665 ? 
O4 Mn2 Mn3 92.32(6) 19_554 24_665 ? 
O4 Mn2 Mn3 87.68(6) 7_654 24_665 ? 
O4 Mn2 Mn3 49.38(6) 24_665 24_665 ? 
Mn3 Mn2 Mn3 117.484(14) 7_654 24_665 ? 
Mn3 Mn2 Mn3 62.516(14) 19_554 24_665 ? 
Mn3 Mn2 Mn3 117.484(14) . 24_665 ? 
Mn3 Mn2 Mn3 180.0 12_543 24_665 ? 
O4 Mn2 Mn3 87.68(6) 12_543 13_653 ? 
O4 Mn2 Mn3 49.38(6) 13_653 13_653 ? 
O4 Mn2 Mn3 130.62(6) . 13_653 ? 
O4 Mn2 Mn3 41.95(6) 19_554 13_653 ? 
O4 Mn2 Mn3 138.05(6) 7_654 13_653 ? 
O4 Mn2 Mn3 92.32(6) 24_665 13_653 ? 
Mn3 Mn2 Mn3 117.484(14) 7_654 13_653 ? 
Mn3 Mn2 Mn3 62.516(14) 19_554 13_653 ? 
Mn3 Mn2 Mn3 180.0 . 13_653 ? 
Mn3 Mn2 Mn3 117.484(14) 12_543 13_653 ? 
Mn3 Mn2 Mn3 62.516(14) 24_665 13_653 ? 
O3 Mn3 O1 108.60(11) . . ? 
O3 Mn3 O4 83.81(11) . 7_654 ? 
O1 Mn3 O4 102.29(9) . 7_654 ? 
O3 Mn3 O5 157.47(11) . . ? 
O1 Mn3 O5 93.90(9) . . ? 
O4 Mn3 O5 90.45(9) 7_654 . ? 
O3 Mn3 O2 91.49(9) . . ? 
O1 Mn3 O2 91.10(9) . . ? 
O4 Mn3 O2 166.59(9) 7_654 . ? 
O5 Mn3 O2 89.14(9) . . ? 
O3 Mn3 O4 77.25(9) . . ? 
O1 Mn3 O4 171.37(10) . . ? 
O4 Mn3 O4 84.43(12) 7_654 . ? 
O5 Mn3 O4 80.52(8) . . ? 
O2 Mn3 O4 82.28(9) . . ? 
O3 Mn3 Mn1 134.20(5) . . ? 
O1 Mn3 Mn1 88.07(7) . . ? 
O4 Mn3 Mn1 135.23(7) 7_654 . ? 
O5 Mn3 Mn1 45.07(7) . . ? 
O2 Mn3 Mn1 44.59(6) . . ? 
O4 Mn3 Mn1 83.32(6) . . ? 
O3 Mn3 Mn2 77.58(11) . . ? 
O1 Mn3 Mn2 144.02(7) . . ? 
O4 Mn3 Mn2 42.09(7) 7_654 . ? 
O5 Mn3 Mn2 83.56(7) . . ? 
O2 Mn3 Mn2 124.62(7) . . ? 
O4 Mn3 Mn2 42.35(6) . . ? 
Mn1 Mn3 Mn2 113.429(17) . . ? 
O3 Mn3 Mn3 37.93(6) . 7_654 ? 
O1 Mn3 Mn3 103.81(7) . 7_654 ? 
O4 Mn3 Mn3 46.97(6) 7_654 7_654 ? 
O5 Mn3 Mn3 136.16(7) . 7_654 ? 
O2 Mn3 Mn3 129.42(6) . 7_654 ? 
O4 Mn3 Mn3 84.72(6) . 7_654 ? 
Mn1 Mn3 Mn3 167.38(3) . 7_654 ? 
Mn2 Mn3 Mn3 58.742(7) . 7_654 ? 
O3 Mn3 Mn3 37.93(6) . 12_543 ? 
O1 Mn3 Mn3 143.81(7) . 12_543 ? 
O4 Mn3 Mn3 89.18(7) 7_654 12_543 ? 
O5 Mn3 Mn3 120.53(7) . 12_543 ? 
O2 Mn3 Mn3 79.51(6) . 12_543 ? 
O4 Mn3 Mn3 40.30(5) . 12_543 ? 
Mn1 Mn3 Mn3 107.77(3) . 12_543 ? 
Mn2 Mn3 Mn3 58.742(7) . 12_543 ? 
Mn3 Mn3 Mn3 60.0 7_654 12_543 ? 
O1 V O5 109.11(12) . 6_454 ? 
O1 V O2 106.23(12) . 21_545 ? 
O5 V O2 111.44(11) 6_454 21_545 ? 
O1 V O4 107.92(11) . 16_556 ? 
O5 V O4 112.51(11) 6_454 16_556 ? 
O2 V O4 109.38(12) 21_545 16_556 ? 
V O1 Mn3 128.32(13) . . ? 
V O2 Mn1 129.37(13) 17_554 . ? 
V O2 Mn3 120.53(12) 17_554 . ? 
Mn1 O2 Mn3 89.24(9) . . ? 
Mn3 O3 Mn3 104.13(12) 12_543 7_654 ? 
Mn3 O3 Mn3 104.13(12) 12_543 . ? 
Mn3 O3 Mn3 104.13(12) 7_654 . ? 
V O4 Mn3 120.28(13) 16 12_543 ? 
V O4 Mn2 124.93(12) 16 . ? 
Mn3 O4 Mn2 95.97(9) 12_543 . ? 
V O4 Mn3 125.69(12) 16 . ? 
Mn3 O4 Mn3 92.73(9) 12_543 . ? 
Mn2 O4 Mn3 88.27(9) . . ? 
V O5 Mn1 129.88(13) 11_554 . ? 
V O5 Mn3 129.84(13) 11_554 . ? 
Mn1 O5 Mn3 89.52(9) . . ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              27.43 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    0.675 
_refine_diff_density_min   -1.669 
_refine_diff_density_rms    0.366 
