#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:10:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179470 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/67/4336777.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_4336777
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           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   5.55507(2)
_cell_length_b                   5.55507(2)
_cell_length_c                   13.77001(4)
_cell_measurement_temperature    295
_cell_volume                     367.997(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_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        3.8540
_pd_proc_ls_prof_wR_expected     3.4869
_pd_proc_ls_prof_wR_factor       4.8624
_refine_ls_number_parameters     25
_refine_ls_number_reflns         262
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.7481
_cod_data_source_file            ic402427q_si_003.cif
_cod_data_source_block           BiFeCoO3_295K
_cod_original_cell_volume        367.997(14)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4336777
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       13.3634
_pd_proc_ls_prof_cwr_factor      11.3604
_pd_proc_ls_prof_cwr_expected    8.1467
_pd_proc_ls_prof_chi2            1.9446
_pd_proc_ls_prof_echi2           2.1260
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z+1/2
-x+y,y,z+1/2
x,x-y,z+1/2
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+5/6
-x+y+2/3,y+1/3,z+5/6
x+2/3,x-y+1/3,z+5/6
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+1/6
-x+y+1/3,y+2/3,z+1/6
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_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Bi 0.00000 0.00000 0.00000 0.01008(17) 1.00000 Uiso BI
Co 0.00000 0.00000 0.2230(1) 0.00560(18) 0.20000 Uiso CO
Fe 0.00000 0.00000 0.2230(1) 0.00560(18) 0.80000 Uiso FE
O 0.4474(1) 0.0166(1) 0.9550(1) 0.00860(11) 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) 155.96(21) yes 10_555 13_545
O(1) Fe(1) O(1) 165.84(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) 3.0711(10) .
Bi(1) Fe(1) 3.2998(11) 10_454
Bi(1) Fe(1) 3.5487(8) 13_444
Bi(1) Fe(1) 3.8139(8) 13_544
Bi(1) O(1) 2.5179(5) 3_554
Bi(1) O(1) 3.1776(10) 3_664
Bi(1) O(1) 3.3822(11) 12_453
Bi(1) O(1) 2.2903(14) 16_544
Fe(1) O(1) 1.9386(12) 7_454
Fe(1) O(1) 2.0935(13) .
