Novel bismuth oxosalts, β-Bi3O3(VO4) and KBi5O5(PO4)2: synthesis and effect of hydrothermal pressure on the crystal structure
Shvanskaya, Larisa; Krikunova, Polina; Nikolaeva, Irina; Lyssenko, Konstantin; Pokryshkin, Nikolay; Timoshenko, Victor; New Journal of Chemistry 47 (2023) 13911–13917; doi:10.1039/D3NJ02060F

data_7062548
_publ_section_title
;
 Novel bismuth oxosalts, \b-Bi3O3(VO4) and KBi5O5(PO4)2: synthesis and
 effect of hydrothermal pressure on the crystal structure
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13911
_journal_page_last               13917
_journal_paper_doi               10.1039/D3NJ02060F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'Bi3 O7 V'
_chemical_formula_sum            'Bi0.75 O1.75 V0.25'
_chemical_formula_weight         197.47
_chemical_name_common            'bismuth oxovanadate'
_chemical_name_systematic        'tribismuth oxovanadate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-27 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                80.334(3)
_cell_angle_beta                 78.576(3)
_cell_angle_gamma                68.557(3)
_cell_formula_units_Z            8
_cell_length_a                   5.7337(6)
_cell_length_b                   7.1029(8)
_cell_length_c                   9.2980(10)
_cell_measurement_reflns_used    3.603
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.502
_cell_volume                     343.58(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3603
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         3.098
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    77.902
_exptl_absorpt_correction_T_max  0.0154
_exptl_absorpt_correction_T_min  0.0009
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    7.635
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.052
_refine_diff_density_max         2.485
_refine_diff_density_min         -2.176
_refine_diff_density_rms         0.511
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0316P)^2^+0.4275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1092
_reflns_number_total             1207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02060f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7062547--7062548.cif.'
_cod_original_cell_volume        343.58(7)
_cod_database_code               7062548
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              53668