Growth of Highly Insulating Bulk Single Crystals of Multiferroic BiFeO3and Their Inherent Internal Strains in the Domain-Switching Process
Ito, Toshimitsu; Ushiyama, Tomoharu; Yanagisawa, Yuji; Kumai, Reiji; Tomioka, Yasuhide; Crystal Growth & Design 11 (2011) 5139–; doi:10.1021/cg201068m

data_4501315
_publ_section_title
;
 Growth of Highly Insulating Bulk Single Crystals of Multiferroic
 BiFeO3and Their Inherent Internal Strains in the Domain-Switching Process
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5139
_journal_paper_doi               10.1021/cg201068m
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'Bi Fe O3 '
_chemical_formula_sum            'Bi Fe O3'
_chemical_formula_weight         312.83
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   5.5635(12)
_cell_length_b                   5.5635(12)
_cell_length_c                   13.835(4)
_cell_measurement_reflns_used    2028
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      70.9
_cell_measurement_theta_min      5.8
_cell_volume                     370.86(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_measured_fraction_theta_full 0.575
_diffrn_measured_fraction_theta_max 0.437
_diffrn_measurement_device_type  Rigaku_IPDSC
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.93868
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            771
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         70.86
_exptl_absorpt_coefficient_mu    49.24
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   RAPID-AUTO
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798.00
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.75
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2592 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.4(1)
_refine_ls_extinction_coef       0.023(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_number_parameters     19
_refine_ls_number_reflns         186
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0264P)^2^+0.6830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                185
_reflns_number_total             186
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg201068m_si_002.cif
_cod_data_source_block           '_BFO'
_cod_original_sg_symbol_H-M      'R 3 c:H'
_cod_original_formula_sum        'Bi Fe O3 '
_cod_database_code               4501315