Room-Temperature Polar Ferromagnet ScFeO3 Transformed from a High-Pressure Orthorhombic Perovskite Phase.
Kawamoto, Takahiro; Fujita, Koji; Yamada, Ikuya; Matoba, Tomohiko; Kim, Sung Joo; Gao, Peng; Pan, Xiaoqing; Findlay, Scott D.; Tassel, Cédric; Kageyama, Hiroshi; Studer, Andrew J.; Hester, James; Irifune, Tetsuo; Akamatsu, Hirofumi; Tanaka, Katsuhisa; Journal of the American Chemical Society 136 (2014) 15291–15299; doi:10.1021/ja507958z

data_4122825
_publ_section_title
;
 Room-Temperature Polar Ferromagnet ScFeO3 Transformed from a
 High-Pressure Orthorhombic Perovskite Phase.
;
_journal_issue                   43
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15291
_journal_page_last               15299
_journal_paper_doi               10.1021/ja507958z
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'Fe O3 Sc'
_chemical_formula_sum            'Fe O3 Sc'
_chemical_formula_weight         148.799
_chemical_name_systematic        ' ?'
_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
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.1968(2)
_cell_length_b                   5.1968(2)
_cell_length_c                   13.9363(5)
_cell_measurement_temperature    300
_cell_volume                     325.95(2)
_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     0.419120
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    4.5483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             426.00
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  grey
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        76.2000
_pd_meas_2theta_range_min        0.0100
_pd_meas_number_of_points        7620
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        39.9900
_pd_proc_2theta_range_min        5.0100
_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        0.03089
_pd_proc_ls_prof_wR_expected     0.05289
_pd_proc_ls_prof_wR_factor       0.04166
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.7877
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     53
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.00635
_refine_ls_R_Fsqd_factor         0.00633
_refine_ls_R_I_factor            0.01306
_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            ja507958z_si_002.cif
_cod_data_source_block           single_phase
_cod_depositor_comments          'Adding full bibliography for 4122825.cif.'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4122825