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_7062547
_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         'Bi10 O26 P4, 2(K)'
_chemical_formula_sum            'Bi2.5 K0.5 O6.5 P'
_chemical_formula_weight         676.97
_chemical_name_common            'potassium bismuth oxophosphate'
_chemical_name_systematic        'potassium pentabismuth pentaoxo-diphosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 95.697(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.0264(6)
_cell_length_b                   5.4616(4)
_cell_length_c                   27.769(2)
_cell_measurement_reflns_used    3036
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.502
_cell_volume                     1211.30(15)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0591
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            18253
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.550
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    73.077
_exptl_absorpt_correction_T_max  0.0300
_exptl_absorpt_correction_T_min  0.0032
_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    7.424
_exptl_crystal_description       needle
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.706
_refine_diff_density_min         -2.103
_refine_diff_density_rms         0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2660
_reflns_number_total             3544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02060f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7062547--7062548.cif.'
_cod_original_cell_volume        1211.29(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Bi2.50 K0.50 O6.50 P'
_cod_database_code               7062547
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.020
_shelx_estimated_absorpt_t_max   0.179
_shelx_res_checksum              64881