#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:51:29
# Database entry: 0.57 ScFeO3
# Cif-like file for the case 0.57


data_5yOhtAoR
_audit_creation_date            2017-11-19
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Sc Fe O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Am. Chem. Soc."
_citation_journal_volume        134
_citation_page_first            3737
_citation_page_last             3747
_citation_article_id            .
_citation_year                  2012
_citation_DOI                   10.1021/ja208395z

loop_
_citation_author_name
"M.-R. Li"
"U. Adem"
"S.R.C. McMitchell"
"Z. Xu"
"C.I. Thomas"
"J.E. Warren"
"D.V. Giap"
"H. Niu"
"X. Wan"
"R.G. Palgrave"
"F. Schiffmann"
"F. Cora"
"B. Slater"
"T.L. Burnett"
"M.G. Cain"
"A.M. Abakumov"
"G. van Tendeloo"
"M.F. Thomas"
"M.J. Rosseinsky"
"J.B. Claridge"






_atomic_positions_source_database_code_ICSD   262384
_atomic_positions_source_other               .

_transition_temperature     360
_experiment_temperature     300

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3 2 2 special primary 4 ?
mGM2 1 1 . secondary 2 ?

_exptl_crystal_magnetic_properties_details
;
NPD
Moment sign correlations between non-symmetry related sites taken from figure in the citation
Moment orientation forced to be along x to be collinear
Ferromagnetism/ferrimagnetism is symmetry-allowed along x and z.
To be expected ferrimagnetism along x and weak canted ferromagnetism along z
moments in two different sites have been restricted to have equal modulus
;

_active_magnetic_irreps_details
;
1k magnetic structure
secondary irrep mGM2 corresponds to possible FM canting along z
;

_parent_space_group.name_H-M_alt  'R  3c'
_parent_space_group.IT_number                       161
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-1/3a-2/3b-2/3c,a,c;0,0,0'


_space_group_magn.number_BNS  9.39
_space_group_magn.name_BNS  "C  c'  "
_space_group_magn.point_group_name  "m'"
_space_group_magn.point_group_number  "4.3.11"
_cell_length_a                 5.20250
_cell_length_b                 5.20250
_cell_length_c                 14.01450
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x+y+1/3,y+2/3,z+1/6,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/3,y+2/3,z+2/3,+1
3 x+2/3,y+1/3,z+1/3,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O1_1 O 0.34230 0.97393 0.81757 1.0
O1_2 O 0.02607 0.36837 0.81757 1.0
O1_3 O 0.63163 0.65770 0.81757 1.0
Fe1 Fe3+ 0.00000 0.00000 0.25790 0.46
Fe2 Fe3+ 0.00000 0.00000 0.04768 0.54
Sc1 Sc 0.00000 0.00000 0.04768 0.46
Sc2 Sc 0.00000 0.00000 0.25790 0.54

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe1 2.72(4) 0.0 0.0 mx,my,mz
Fe2 -2.72(4) 0.0 0.0 mx,my,mz

