Preparation, crystal structure and thermal expansion of a novel layered borate, Ba2Bi3B25O44
Krivovichev, S.V.; Bubnova, R.S.; Volkov, S.N.; Krzhizhanovskaya, M.G.; Egorysheva, A.V.; Filatov, S.K.; Journal of Solid State Chemistry 196 (2012) 11–16; doi:10.1016/j.jssc.2012.07.051

data_1562840
_publ_section_title
;
 Preparation, crystal structure and thermal expansion of a novel layered
 borate, Ba2Bi3B25O44
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              11
_journal_page_last               16
_journal_paper_doi               10.1016/j.jssc.2012.07.051
_journal_volume                  196
_journal_year                    2012
_chemical_formula_sum            'B25 Ba2 Bi3 O44'
_chemical_name_common            'Ba2 Bi3 B25 O44'
_chemical_name_systematic
;
Barium Bismuth Borate
;
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.8514(16)
_cell_length_b                   7.8514(16)
_cell_length_c                   46.203(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2466.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            6224
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    18.541
_exptl_crystal_density_diffrn    3.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2553
_refine_diff_density_max         2.628
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.00035(7)
_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   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+78.6465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                704
_reflns_number_total             717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-11.cif
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ba2 Bi3 B25 O44'
_cod_database_code               1562840