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/yi
_refine_ls_weighting_scheme      sigma
_[local]_cod_data_source_file    ja507958z_si_002.cif
_[local]_cod_data_source_block   single_phase
_[local]_cod_cif_authors_sg_H-M  'R 3 c'
_cod_depositor_comments          'Adding full bibliography for 4122825.cif.'
_cod_database_code               4122825
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z+1/2
5 -x+y,y,z+1/2
6 x,x-y,z+1/2
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+5/6
11 -x+y+2/3,y+1/3,z+5/6
12 x+2/3,x-y+1/3,z+5/6
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+1/6
17 -x+y+1/3,y+2/3,z+1/6
18 x+1/3,x-y+2/3,z+1/6
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Sc 0 0 0.21050(6) 1 6 a Uiso 0.0033(5) Sc
Fe 0 0 0 1 6 a Uiso 0.0053(4) Fe
O 0.016(1) 0.3112(8) 0.1045(5) 1 18 b Uiso 0.0071(5) O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sc Sc3+ 0.0860 0.1327 'International Tables for Crystallography, Vol. C'
Fe Fe3+ 0.1554 0.3160 'International Tables for Crystallography, Vol. C'
O O- -0.0011 0.0019 'International Tables for Crystallography, Vol. C'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O Sc O 104.3(2) 18_555 16_545
O Sc O 104.3(2) 18_555 17_445
O Sc O 83.84(9) 18_555 1_555
O Sc O 160.5(3) 18_555 2_555
O Sc O 90.39(7) 18_555 3_555
O Sc O 104.3(2) 16_545 17_445
O Sc O 160.5(3) 16_545 1_555
O Sc O 90.39(7) 16_545 2_555
O Sc O 83.84(9) 16_545 3_555
O Sc O 90.39(7) 17_445 1_555
O Sc O 83.84(9) 17_445 2_555
O Sc O 160.5(3) 17_445 3_555
O Sc O 78.4(2) 1_555 2_555
O Sc O 78.4(2) 1_555 3_555
O Sc O 78.4(2) 2_555 3_555
O Fe O 101.9(2) 10_554 12_454
O Fe O 101.9(2) 10_554 11_444
O Fe O 90.06(7) 10_554 1_555
O Fe O 163.4(3) 10_554 2_555
O Fe O 86.6(1) 10_554 3_555
O Fe O 101.9(2) 12_454 11_444
O Fe O 86.6(1) 12_454 1_555
O Fe O 90.06(7) 12_454 2_555
O Fe O 163.4(3) 12_454 3_555
O Fe O 163.4(3) 11_444 1_555
O Fe O 86.6(1) 11_444 2_555
O Fe O 90.06(7) 11_444 3_555
O Fe O 79.0(2) 1_555 2_555
O Fe O 79.0(2) 1_555 3_555
O Fe O 79.0(2) 2_555 3_555
Fe O Sc 118.63(8) 16_555 10_454
Fe O Fe 135.1(2) 16_555 1_555
Fe O Sc 95.9(3) 16_555 1_555
Sc O Fe 93.5(3) 10_454 1_555
Sc O Sc 128.1(2) 10_454 1_555
Fe O Sc 85.84(15) 1_555 1_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc O 2.058(5) 18_555
Sc O 2.058(5) 16_545
Sc O 2.058(5) 17_445
Sc O 2.161(5) 1_555
Sc O 2.161(5) 2_555
Sc O 2.161(5) 3_555
Fe O 1.959(6) 10_554
Fe O 1.959(6) 12_454
Fe O 1.959(6) 11_444
Fe O 2.146(5) 1_555
Fe O 2.146(5) 2_555
Fe O 2.146(5) 3_555
O Fe 1.959(6) 16_555
O Sc 2.058(5) 10_454
O Fe 2.146(5) 1_555
O Sc 2.161(5) 1_555
