Bavsiite, Ba2V2O2[Si4O12], mineral data and crystal structure
Hans-Peter Bojar; Franz Walter; Judith Baumgartner; Mineralogical Magazine 83 (2019) 821–827; doi:10.1180/mgm.2019.59

data_1557166
_publ_section_title
;
 Bavsiite, Ba2V2O2[Si4O12], mineral data and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              821
_journal_page_last               827
_journal_paper_doi               10.1180/mgm.2019.59
_journal_volume                  83
_journal_year                    2019
_chemical_formula_sum            'Ba2 O14 Si4 V2'
_chemical_formula_weight         712.92
_chemical_name_common            'Bavsiite, Ba2V2O2(Si4O12), idealized'
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0429(10)
_cell_length_b                   7.0429(10)
_cell_length_c                   11.444(2)
_cell_measurement_reflns_used    1953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      3.40
_cell_volume                     567.65(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0155
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2275
_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         26.282
_diffrn_reflns_theta_min         3.397
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.171
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0159
_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/[\s^2^(Fo^2^)+(0.0179P)^2^+2.3298P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0399
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                312
_reflns_number_total             312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Bavsiite.cif
_cod_data_source_block           bavsiite
_cod_original_cell_volume        567.6(2)
_cod_database_code               1557166
_shelx_estimated_absorpt_t_min   0.347
_shelx_estimated_absorpt_t_max   0.716
_shelxl_version_number           2013-2
_shelx_res_checksum              36639
_shelx_hkl_checksum              24918