Weak ferromagnetic ordering in brownmillerite Ca2Fe2O5 and its effect on electric field gradients
Kagomiya, Isao; Hirota, Yuki; Kakimoto, Ken-ichi; Fujii, Kotaro; Shiraiwa, Masahiro; Yashima, Masatomo; Fuwa, Akio; Nakamura, Shin; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C7CP04520D

data_7229416
_publ_section_title
;
 Weak ferromagnetic ordering in brownmillerite Ca2Fe2O5 and its effect on
 electric field gradients
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP04520D
_journal_year                    2017
_chemical_formula_sum            'Ca2 Fe2 O5'
_chemical_formula_weight         271.843
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.42489(2)
_cell_length_b                   14.78357(7)
_cell_length_c                   5.59289(2)
_cell_measurement_temperature    300
_cell_volume                     448.546(3)
_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      300
_diffrn_radiation_wavelength     1.196290
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    4.0255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528.00
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0050
_pd_meas_2theta_range_max        153.9400
_pd_meas_2theta_range_min        6.5250
_pd_meas_number_of_points        29484
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0050
_pd_proc_2theta_range_max        153.9400
_pd_proc_2theta_range_min        9.9950
_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        0.09076
_pd_proc_ls_prof_wR_expected     0.08327
_pd_proc_ls_prof_wR_factor       0.12099
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.4530
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     20
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.01106
_refine_ls_R_Fsqd_factor         0.01084
_refine_ls_R_I_factor            0.03456
_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            c7cp04520d1.cif
_cod_data_source_block           single_phase
_cod_original_cell_volume        448.545(3)
_cod_database_code               7229416