On the Structure of α-BiFeO3
Hui Wang; Chengxu Yang; Jun Lu; Meimei Wu; Jie Su; Kuo Li; Junrong Zhang; Guobao Li; Tounan Jin; Takashi Kamiyama; Fuhui Liao; Jianhua Lin; Yicheng Wu; Inorganic Chemistry 52 (2013) 2388–2392; doi:10.1021/ic302047z

data_4333972
_publ_section_title
;
 On the Structure of \a-BiFeO3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2388
_journal_page_last               2392
_journal_paper_doi               10.1021/ic302047z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Bi Fe O3'
_chemical_formula_weight         312.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                60.3000(10)
_cell_angle_beta                 60.0000(10)
_cell_angle_gamma                60.3080(10)
_cell_formula_units_Z            2
_cell_length_a                   5.5769(4)
_cell_length_b                   5.6295(3)
_cell_length_c                   5.5771(3)
_cell_measurement_temperature    298(2)
_cell_volume                     124.376(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.848
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0253
_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       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3533
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.21
_diffrn_reflns_theta_min         4.41
_exptl_absorpt_coefficient_mu    76.200
_exptl_absorpt_correction_T_max  32.2
_exptl_absorpt_correction_T_min  4.4
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ADSABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.353
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         6.879
_refine_diff_density_min         -2.798
_refine_diff_density_rms         1.301
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1419
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1141P)^2^+0.9200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                827
_reflns_number_total             1419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302047z_si_001.cif
_cod_data_source_block           4
_cod_database_code               4333972