 
data_bavsiite
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             'Bavsiite, Ba2V2O2(Si4O12), idealized'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ba2 O14 Si4 V2' 
_chemical_formula_weight          712.92

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'
 'Si'  'Si'   0.0817   0.0704
 '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'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            87
_space_group_name_H-M_alt         'I 4/m'
_space_group_name_Hall            '-I 4'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z'
 'y, -x, z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z'
 '-y, x, -z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 
_cell_length_a                    7.0429(10)
_cell_length_b                    7.0429(10)
_cell_length_c                    11.444(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      567.6(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     1953 
_cell_measurement_theta_min       3.40 
_cell_measurement_theta_max       26.28 
 
_exptl_crystal_description        'plate' 
_exptl_crystal_colour             'blue' 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     4.171          
_exptl_crystal_F_000              652
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.110
_exptl_crystal_size_min           0.040
_exptl_absorpt_coefficient_mu     8.947
_shelx_estimated_absorpt_T_min    0.347
_shelx_estimated_absorpt_T_max    0.716
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    'SADABS' 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_measurement_device_type   'SMART APEX' 
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             2275
_diffrn_reflns_av_unetI/netI      0.0155
_diffrn_reflns_av_R_equivalents   0.0329
_diffrn_reflns_limit_h_min        -8
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          3.397
_diffrn_reflns_theta_max          26.282
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.993
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.993
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.993
_reflns_number_total              312
_reflns_number_gt                 312
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker XSCANS'
_computing_cell_refinement        'Bruker XSCANS'
_computing_data_reduction         'Bruker SHELXTL'
_computing_structure_solution     'Bruker SHELXTL'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0179P)²+2.3298P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0027(4)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          312
_refine_ls_number_parameters      32
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0159
_refine_ls_R_factor_gt            0.0159
_refine_ls_wR_factor_ref          0.0399
_refine_ls_wR_factor_gt           0.0399
_refine_ls_goodness_of_fit_ref    1.175
_refine_ls_restrained_S_all       1.175
_refine_ls_shift/su_max           0.000
_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_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
Ba Ba 0.5000 0.0000 0.2500 0.01174(18) Uani 1 4 d S T P . .
V V 0.0000 0.0000 0.34360(9) 0.0078(3) Uani 1 4 d S T P . .
Si Si 0.2119(2) 0.23688(19) 0.0000 0.0066(3) Uani 1 2 d S T P . .
O1 O 0.2682(5) 0.0144(7) 0.0000 0.0283(10) Uani 1 2 d S T P . .
O2 O 0.2098(5) 0.1694(5) 0.3828(2) 0.0280(9) Uani 1 1 d . . . . .
O3 O 0.0000 0.0000 0.2031(4) 0.0165(10) Uani 1 4 d S T P . .
 
 
_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
Ba O2 2.812(4) . ?
Ba O2 2.812(4) 16_545 ?
Ba O2 2.812(4) 2_655 ?
Ba O2 2.812(4) 15 ?
Ba O2 3.149(4) 3_655 ?
Ba O2 3.149(4) 4 ?
Ba O2 3.149(4) 14_545 ?
Ba O2 3.149(4) 13 ?
Ba O1 3.2955(19) 15 ?
Ba O1 3.2955(19) 7_545 ?
Ba O1 3.2955(19) 9_655 ?
Ba O1 3.2955(19) . ?
V O3 1.608(5) . ?
V O2 1.951(3) 2 ?
V O2 1.951(3) 3 ?
V O2 1.951(3) 4 ?
V O2 1.951(3) . ?
V Ba 3.6808(6) 1_455 ?
V Ba 3.6808(6) 13_545 ?
V Ba 3.6808(6) 13 ?
Si O2 1.594(3) 13 ?
Si O2 1.594(3) 6_554 ?
Si O1 1.609(5) 3 ?
Si O1 1.616(5) . ?
Si Ba 3.7210(11) 13 ?
Si Ba 3.7210(11) 5_454 ?
O1 Si 1.609(5) 11 ?
O1 Ba 3.2955(19) 9_655 ?
O2 Si 1.594(3) 13 ?
O2 Ba 3.149(4) 13 ?
 
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 Ba O2 106.97(7) . 16_545 ?
O2 Ba O2 114.60(14) . 2_655 ?
O2 Ba O2 106.97(7) 16_545 2_655 ?
O2 Ba O2 106.97(7) . 15 ?
O2 Ba O2 114.60(14) 16_545 15 ?
O2 Ba O2 106.97(7) 2_655 15 ?
O2 Ba O2 94.46(10) . 3_655 ?
O2 Ba O2 156.26(10) 16_545 3_655 ?
O2 Ba O2 53.18(10) 2_655 3_655 ?
O2 Ba O2 66.80(9) 15 3_655 ?
O2 Ba O2 53.18(10) . 4 ?
O2 Ba O2 66.80(9) 16_545 4 ?
O2 Ba O2 94.46(10) 2_655 4 ?
O2 Ba O2 156.26(10) 15 4 ?
O2 Ba O2 122.29(12) 3_655 4 ?
O2 Ba O2 156.26(10) . 14_545 ?
O2 Ba O2 53.18(10) 16_545 14_545 ?
O2 Ba O2 66.80(9) 2_655 14_545 ?
O2 Ba O2 94.46(10) 15 14_545 ?
O2 Ba O2 103.47(5) 3_655 14_545 ?
O2 Ba O2 103.47(5) 4 14_545 ?
O2 Ba O2 66.80(9) . 13 ?
O2 Ba O2 94.46(10) 16_545 13 ?
O2 Ba O2 156.26(10) 2_655 13 ?
O2 Ba O2 53.18(10) 15 13 ?
O2 Ba O2 103.47(5) 3_655 13 ?
O2 Ba O2 103.47(5) 4 13 ?
O2 Ba O2 122.29(12) 14_545 13 ?
O2 Ba O1 48.95(10) . 15 ?
O2 Ba O1 147.37(10) 16_545 15 ?
O2 Ba O1 73.66(11) 2_655 15 ?
O2 Ba O1 95.50(9) 15 15 ?
O2 Ba O1 47.61(10) 3_655 15 ?
O2 Ba O1 80.58(9) 4 15 ?
O2 Ba O1 140.43(10) 14_545 15 ?
O2 Ba O1 93.85(8) 13 15 ?
O2 Ba O1 73.66(11) . 7_545 ?
O2 Ba O1 95.50(9) 16_545 7_545 ?
O2 Ba O1 48.95(10) 2_655 7_545 ?
O2 Ba O1 147.37(10) 15 7_545 ?
O2 Ba O1 80.58(9) 3_655 7_545 ?
O2 Ba O1 47.61(10) 4 7_545 ?
O2 Ba O1 93.85(8) 14_545 7_545 ?
O2 Ba O1 140.43(10) 13 7_545 ?
O1 Ba O1 59.51(11) 15 7_545 ?
O2 Ba O1 147.37(10) . 9_655 ?
O2 Ba O1 73.66(11) 16_545 9_655 ?
O2 Ba O1 95.50(9) 2_655 9_655 ?
O2 Ba O1 48.95(10) 15 9_655 ?
O2 Ba O1 93.85(8) 3_655 9_655 ?
O2 Ba O1 140.43(10) 4 9_655 ?
O2 Ba O1 47.61(10) 14_545 9_655 ?
O2 Ba O1 80.58(9) 13 9_655 ?
O1 Ba O1 138.91(7) 15 9_655 ?
O1 Ba O1 138.91(7) 7_545 9_655 ?
O2 Ba O1 95.50(9) . . ?
O2 Ba O1 48.95(10) 16_545 . ?
O2 Ba O1 147.37(10) 2_655 . ?
O2 Ba O1 73.66(11) 15 . ?
O2 Ba O1 140.43(10) 3_655 . ?
O2 Ba O1 93.85(8) 4 . ?
O2 Ba O1 80.58(9) 14_545 . ?
O2 Ba O1 47.61(10) 13 . ?
O1 Ba O1 138.91(7) 15 . ?
O1 Ba O1 138.91(7) 7_545 . ?
O1 Ba O1 59.51(11) 9_655 . ?
O3 V O2 103.29(8) . 2 ?
O3 V O2 103.29(8) . 3 ?
O2 V O2 86.97(4) 2 3 ?
O3 V O2 103.29(8) . 4 ?
O2 V O2 86.97(4) 2 4 ?
O2 V O2 153.43(16) 3 4 ?
O3 V O2 103.28(8) . . ?
O2 V O2 153.43(16) 2 . ?
O2 V O2 86.97(4) 3 . ?
O2 V O2 86.97(4) 4 . ?
O3 V Ba 73.082(16) . 1_455 ?
O2 V Ba 48.88(12) 2 1_455 ?
O2 V Ba 58.80(13) 3 1_455 ?
O2 V Ba 130.67(14) 4 1_455 ?
O2 V Ba 142.31(14) . 1_455 ?
O3 V Ba 73.082(16) . 13_545 ?
O2 V Ba 58.80(13) 2 13_545 ?
O2 V Ba 142.31(14) 3 13_545 ?
O2 V Ba 48.88(12) 4 13_545 ?
O2 V Ba 130.67(14) . 13_545 ?
Ba V Ba 85.142(9) 1_455 13_545 ?
O3 V Ba 73.082(16) . 13 ?
O2 V Ba 130.67(14) 2 13 ?
O2 V Ba 48.88(12) 3 13 ?
O2 V Ba 142.31(14) 4 13 ?
O2 V Ba 58.80(13) . 13 ?
Ba V Ba 85.142(9) 1_455 13 ?
Ba V Ba 146.16(3) 13_545 13 ?
O3 V Ba 73.082(16) . . ?
O2 V Ba 142.31(14) 2 . ?
O2 V Ba 130.67(14) 3 . ?
O2 V Ba 58.80(13) 4 . ?
O2 V Ba 48.88(12) . . ?
Ba V Ba 146.16(3) 1_455 . ?
Ba V Ba 85.142(9) 13_545 . ?
Ba V Ba 85.142(9) 13 . ?
O2 Si O2 114.6(2) 13 6_554 ?
O2 Si O1 106.63(18) 13 3 ?
O2 Si O1 106.63(18) 6_554 3 ?
O2 Si O1 108.46(18) 13 . ?
O2 Si O1 108.46(18) 6_554 . ?
O1 Si O1 112.1(3) 3 . ?
O2 Si Ba 44.39(16) 13 13 ?
O2 Si Ba 125.43(17) 6_554 13 ?
O1 Si Ba 62.26(7) 3 13 ?
O1 Si Ba 125.54(5) . 13 ?
O2 Si Ba 125.43(17) 13 5_454 ?
O2 Si Ba 44.39(16) 6_554 5_454 ?
O1 Si Ba 62.26(7) 3 5_454 ?
O1 Si Ba 125.54(5) . 5_454 ?
Ba Si Ba 100.51(4) 13 5_454 ?
Si O1 Si 157.9(3) 11 . ?
Si O1 Ba 92.14(11) 11 . ?
Si O1 Ba 98.72(12) . . ?
Si O1 Ba 92.14(11) 11 9_655 ?
Si O1 Ba 98.72(12) . 9_655 ?
Ba O1 Ba 120.49(11) . 9_655 ?
Si O2 V 135.15(17) 13 . ?
Si O2 Ba 112.3(2) 13 . ?
V O2 Ba 99.61(14) . . ?
Si O2 Ba 105.2(2) 13 13 ?
V O2 Ba 89.19(14) . 13 ?
Ba O2 Ba 113.20(9) . 13 ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
O2 Si O1 Si 117.46(14) 13 . . 11 ?
O2 Si O1 Si -117.46(14) 6_554 . . 11 ?
O1 Si O1 Si 0.0 3 . . 11 ?
Ba Si O1 Si 70.89(11) 13 . . 11 ?
Ba Si O1 Si -70.89(11) 5_454 . . 11 ?
O2 Si O1 Ba -1.10(18) 13 . . . ?
O2 Si O1 Ba 123.97(14) 6_554 . . . ?
O1 Si O1 Ba -118.56(8) 3 . . . ?
Ba Si O1 Ba -47.67(19) 13 . . . ?
Ba Si O1 Ba 170.55(6) 5_454 . . . ?
O2 Si O1 Ba -123.97(14) 13 . . 9_655 ?
O2 Si O1 Ba 1.10(18) 6_554 . . 9_655 ?
O1 Si O1 Ba 118.56(8) 3 . . 9_655 ?
Ba Si O1 Ba -170.55(6) 13 . . 9_655 ?
Ba Si O1 Ba 47.67(19) 5_454 . . 9_655 ?
 
_refine_diff_density_max    0.368
_refine_diff_density_min   -0.470
_refine_diff_density_rms    0.110

_shelxl_version_number 2013-2



