Crystal growth, crystal structure of new polymorphic modification, β-Bi2B8O15 and thermal expansion of α-Bi2B8O15
Bubnova, R.S.; Alexandrova, J.V.; Krivovichev, S.V.; Filatov, S.K.; Egorysheva, A.V.; Journal of Solid State Chemistry 183 (2010) 458–464; doi:10.1016/j.jssc.2009.11.021

data_1563760
_publ_section_title
;
 Crystal growth, crystal structure of new polymorphic modification,
 \b-Bi2B8O15 and thermal expansion of \a-Bi2B8O15
;
_journal_issue                   2
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              458
_journal_page_last               464
_journal_paper_doi               10.1016/j.jssc.2009.11.021
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'B8 Bi2 O15'
_chemical_formula_weight         744.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.094(15)
_cell_angle_beta                 86.538(15)
_cell_angle_gamma                74.420(14)
_cell_formula_units_Z            2
_cell_length_a                   4.3159(8)
_cell_length_b                   6.4604(12)
_cell_length_c                   22.485(4)
_cell_measurement_temperature    293(2)
_cell_volume                     602.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.703
_diffrn_measured_fraction_theta_max 0.703
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3372
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    29.263
_exptl_crystal_density_diffrn    4.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_refine_diff_density_max         3.184
_refine_diff_density_min         -2.518
_refine_diff_density_rms         0.444
_refine_ls_extinction_coef       0.0035(8)
_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   1.199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0817
_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^)+(0.0679P)^2^+65.3713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                1584
_reflns_number_total             1803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-458.cif
_cod_data_source_block           centr
_cod_original_cell_volume        602.40(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563760