#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:10:53 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179470 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/67/4336779.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_4336779
loop_
_publ_author_name
'Izabela Sosnowska'
'Masaki Azuma'
'Radosław Przeniosło'
'Dariusz Wardecki'
'Wei-tin Chen'
'Kengo Oka'
'Yuichi Shimakawa'
_publ_contact_author_email       izabela@fuw.edu.pl
_publ_contact_author_name        'Izabela Sosnowska'
_publ_section_title
;
 Crystal and Magnetic Structure in Co-Substituted BiFeO3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13269
_journal_page_last               13277
_journal_paper_doi               10.1021/ic402427q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Bi Co0.2 Fe0.8 O3'
_chemical_name_common            'Co doped 'bismuth ferrite'
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.0935(9)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.33416(7)
_cell_length_b                   5.33424(7)
_cell_length_c                   4.70269(3)
_cell_measurement_temperature    573
_cell_volume                     133.809(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      573
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'TOF Neutron Diffraction'
_diffrn_source                   'spallation source'
_diffrn_source_type              'HRPD at ISIS'
_pd_meas_2theta_fixed            168.3300
_pd_meas_2theta_range_inc        6.851413
_pd_meas_2theta_range_max        125012.46094
_pd_meas_2theta_range_min        31367.02734
_pd_meas_number_of_points        13671
_pd_proc_ls_prof_R_factor        6.9637
_pd_proc_ls_prof_wR_expected     8.1315
_pd_proc_ls_prof_wR_factor       7.7789
_refine_ls_number_parameters     34
_refine_ls_number_reflns         445
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.3079
_cod_data_source_file            ic402427q_si_005.cif
_cod_data_source_block           BiFeCoO3_573K
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               4336779
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       38.3731
_pd_proc_ls_prof_cwr_factor      24.4476
_pd_proc_ls_prof_cwr_expected    25.5558
_pd_proc_ls_prof_chi2            0.9151
_pd_proc_ls_prof_echi2           1.0526
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
x+1/2,y+1/2,z
x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Bi 0.00000 0.00000 0.00000 0.0253(5) 1.00000 Uiso BI
Co 0.5034(7) 0.00000 0.4294(4) 0.0115(4) 0.20000 Uiso CO
Fe1 0.5034(7) 0.00000 0.4294(4) 0.0115(4) 0.80000 Uiso FE
O1 0.5439(7) 0.00000 0.8167(6) 0.0173(3) 1.00000 Uiso O
O2 0.2498(8) 0.2477(7) 0.2913(4) 0.0173(3) 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
BI 0.85320 V.F._Sears_Neutron_News_3_26_(1992)
CO 0.24900 V.F._Sears_Neutron_News_3_26_(1992)
FE 0.94500 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Fe(1) O(1) Fe(1) 155.02(21) yes 10_555 13_545
O(1) Fe(1) O(1) 165.02(24) yes 8_444 18_554
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Bi(1) Fe(1) 3.345(10) .
Bi(1) Fe(1) 3.334(11) 10_454
Bi(1) Fe(1) 3.357(8) 13_444
Bi(1) Fe(1) 3.783(8) 13_544
Bi(1) Fe(1) 3.767(8) .
Bi(1) Fe(1) 3.799(8) .
Bi(1) O(1) 2.322(5) 3_554
Bi(1) O(1) 3.340(10) 3_664
Bi(1) O(1) 3.580(11) 12_453
Bi(1) O(1) 2.813(14) 16_544
Bi(1) O(1) 3.028(14) .
Bi(1) O(1) 3.827(14) .
Bi(1) O(1) 3.832(14) .
Fe(1) O(1) 1.833(12) .
Fe(1) O(2) 1.999(13) .
Fe(1) O(2) 1.991(12) .
