#------------------------------------------------------------------------------
#$Date: 2017-10-28 06:50:25 +0200 (Sat 28 de Oct de 2017) $
#$Revision: 202401 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/94/7229416.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7229416
loop_
_publ_author_name
'Kagomiya, Isao'
'Hirota, Yuki'
'Kakimoto, Ken-ichi'
'Fujii, Kotaro'
'Shiraiwa, Masahiro'
'Yashima, Masatomo'
'Fuwa, Akio'
'Nakamura, Shin'
_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/yi
_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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z
4 x+1/2,-y+1/2,-z+1/2
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 x,-y+1/2,z
8 -x+1/2,y+1/2,z+1/2
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
Ca1 0.4816(1) 0.10793(4) 0.0231(1) 1 8 d Uiso 0.0065(1) Ca
Fe1 0.9462(1) 0.25 0.9346(1) 1 4 c Uiso 0.0041(1) Fe
Fe2 0 0 0 1 4 a Uiso 0.00455 Fe
O1 0.2629(5) 0.9838(1) 0.2375(4) 1 8 d Uiso 0.00033 O
O2 0.0267(4) 0.1410(1) 0.0774(3) 1 8 d Uiso 0.00574 O
O3 0.5965(6) 0.25 0.8797(5) 1 4 c Uiso 0.00229 O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O- 0.0320 0.0190 'International Tables for Crystallography, Vol. C'
Ca Ca2+ 0.3720 0.8180 'International Tables for Crystallography, Vol. C'
Fe Fe3+ 0.0560 2.1100 'International Tables for Crystallography, Vol. C'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O2 2.301(2) 6_555
Ca1 O3 2.333(1) 1_554
Ca1 O1 2.425(3) 5_665
Ca1 O1 2.479(3) 2_564
Ca1 O1 2.493(2) 1_545
Ca1 O2 2.534(2) 1_555
Ca1 O1 2.737(2) 6_545
Ca1 O2 3.013(2) 1_655
Ca1 Fe2 3.0640(7) 1_555
Fe1 O2 1.850(2) 1_656
Fe1 O2 1.850(2) 7_656
Fe1 O3 1.922(3) 1_555
Fe1 O3 1.938(3) 4_556
Fe2 O1 1.964(3) 1_545
Fe2 O1 1.964(3) 5_565
Fe2 O1 1.967(3) 6_445
Fe2 O1 1.967(3) 2_564
Fe2 O2 2.134(2) 1_555
Fe2 O2 2.134(2) 5_555
Fe2 Ca1 3.0640(7) 1_555
Fe2 Ca1 3.0640(7) 5_555
O1 Fe2 1.964(3) 1_565
O1 Fe2 1.967(3) 2_565
O1 Ca1 2.425(3) 5_665
O1 Ca1 2.479(3) 2_565
O1 Ca1 2.493(2) 1_565
O1 O1 2.7161(3) 6_555
O1 O1 2.7161(3) 6_455
O1 Ca1 2.737(2) 6_465
O1 O2 2.802(3) 1_565
O1 O2 2.884(3) 2_565
O1 O2 2.920(3) 6_565
O1 O2 2.996(3) 5_565
O2 Fe1 1.850(2) 1_454
O2 Fe2 2.134(2) 1_555
O2 Ca1 2.301(2) 6_455
O2 Ca1 2.534(2) 1_555
O2 O1 2.802(3) 1_545
O2 O1 2.884(3) 2_564
O2 O1 2.920(3) 6_445
O2 O1 2.996(3) 5_565
O2 Ca1 3.013(2) 1_455
O2 O3 3.044(3) 1_454
O2 O3 3.046(3) 4_455
O3 Fe1 1.922(3) 1_555
O3 Fe1 1.938(3) 4_456
O3 Ca1 2.333(1) 1_556
O3 Ca1 2.333(1) 7_556
O3 O2 3.044(3) 1_656
O3 O2 3.044(3) 7_656
O3 O2 3.046(3) 6_555
O3 O2 3.046(3) 4_555
O3 O3 3.076(3) 4_456
O3 O3 3.076(3) 4_556
