Suppression of Intersite Charge Transfer in Charge-Disproportionated Perovskite YCu3Fe4O12
Hidenobu Etani; Ikuya Yamada; Kenya Ohgushi; Naoaki Hayashi; Yoshihiro Kusano; Masaichiro Mizumaki; Jungeun Kim; Naruki Tsuji; Ryoji Takahashi; Norimasa Nishiyama; Toru Inoue; Tetsuo Irifune; Mikio Takano; Journal of the American Chemical Society 135 (2013) 6100–6106; doi:10.1021/ja312015j

data_4119597
_publ_section_title
;
 Suppression of Intersite Charge Transfer in Charge-Disproportionated
 Perovskite YCu3Fe4O12
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6100
_journal_page_last               6106
_journal_paper_doi               10.1021/ja312015j
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Cu3 Fe4 O12 Y'
_chemical_formula_weight         694.917
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3227(1)
_cell_length_b                   7.3227(1)
_cell_length_c                   7.3227(1)
_cell_measurement_temperature    450
_cell_volume                     392.657(9)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      450
_diffrn_radiation_wavelength     0.499400
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    5.8777
_exptl_crystal_F_000             652.00
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        76.1500
_pd_meas_2theta_range_min        0.0100
_pd_meas_number_of_points        7615
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        40.0000
_pd_proc_2theta_range_min        5.0000
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.02154
_pd_proc_ls_prof_wR_expected     0.03669
_pd_proc_ls_prof_wR_factor       0.03230
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.8803
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01525
_refine_ls_R_Fsqd_factor         0.01521
_refine_ls_R_I_factor            0.01321
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja312015j_si_002_3.cif
_cod_data_source_block           single_phase
_cod_original_cell_volume        392.65(1)
_cod_database_code               4119597