A-Site-Ordered Perovskite MnCu3V4O12 with a 12-Coordinated Manganese(II)
Yasuhide Akizuki; Ikuya Yamada; Koji Fujita; Norimasa Nishiyama; Tetuo Irifune; Takeshi Yajima; Hiroshi Kageyama; Katsuhisa Tanaka; Inorganic Chemistry 52 (2013) 11538–11543; doi:10.1021/ic401855j

data_4336320
_publ_section_title
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 A-Site-Ordered Perovskite MnCu3V4O12 with a 12-Coordinated Manganese(II)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11538
_journal_page_last               11543
_journal_paper_doi               10.1021/ic401855j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Cu3 Mn O12 V4'
_chemical_formula_weight         641.335
_chemical_name_systematic        ' ?'
_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                   7.2547(1)
_cell_length_b                   7.2547(1)
_cell_length_c                   7.2547(1)
_cell_measurement_temperature    100
_cell_volume                     381.820(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      100
_diffrn_radiation_wavelength     0.518970
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    5.5784
_exptl_crystal_F_000             600.00
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        76.1600
_pd_meas_2theta_range_min        0.0100
_pd_meas_number_of_points        7616
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        50.0000
_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        0.04137
_pd_proc_ls_prof_wR_expected     0.06429
_pd_proc_ls_prof_wR_factor       0.06193
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.01
_refine_diff_density_min         -0.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.9633
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.02652
_refine_ls_R_Fsqd_factor         0.03108
_refine_ls_R_I_factor            0.03771
_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            ic401855j_si_002.cif
_cod_data_source_block           phase_1
_cod_original_cell_volume        381.82(1)
_cod_database_code               4336320