Bulk crystal growth and characterization of the bismuth ferrite-based material Bi3FeO4(MoO4)2
Li, Conggang; Gao, Zeliang; Tian, Xiangxin; Zhang, Junjie; Ju, Dianxing; Wu, Qian; Lu, Weiqun; Sun, Youxuan; Cui, Deliang; Tao, Xutang; CrystEngComm 21 (2019) 2508–; doi:10.1039/C8CE02137F

data_7232465
_publ_section_title
;
 Bulk crystal growth and characterization of the bismuth ferrite-based
 material Bi3FeO4(MoO4)2
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2508
_journal_paper_doi               10.1039/C8CE02137F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.25(Bi12 Fe4 Mo8 O48)'
_chemical_formula_sum            'Bi3 Fe Mo2 O12'
_chemical_formula_weight         1066.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-11-17 deposited with the CCDC.    2019-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.927(12)
_cell_length_b                   11.672(12)
_cell_length_c                   5.263(4)
_cell_measurement_reflns_used    1317
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      4.16
_cell_volume                     993.5(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2782
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.152
_exptl_absorpt_coefficient_mu    56.876
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.3857.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    7.131
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         4.421
_refine_diff_density_min         -2.976
_refine_diff_density_rms         0.836
_refine_ls_extinction_coef       0.0067(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1016
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0673P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                827
_reflns_number_total             1016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce02137f2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7232465.cif.'
_cod_original_cell_volume        993.6(15)
_cod_database_code               7232465
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
O2 \\sim O1 \\sim O3 \\sim O6 \\sim O4 \\sim O5: within 3.8A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O6) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
;
_shelx_res_checksum              6007
_shelx_shelxl_version_number     2017/1
_olex2_submission_special_instructions 'No special instructions were received'