#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:52:17
# Database entry: 0.66 Fe2O3-alpha
# Cif-like file for the case 0.66


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                    'Fe2 O3 -a l p h a'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        20
_citation_page_first            4891
_citation_page_last             4899
_citation_article_id            .
_citation_year                  2008
_citation_DOI                   10.1021/cm800009s

loop_
_citation_author_name
"A.H. Hill"
"F. Jiao"
"P.G. Bruce"
"A. Harrison"
"W. Kockelmann"
"C. Ritter"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     259.1(2)
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary ? ?
mGM3+ 2 2 special primary ? ?
mGM2+ 1 1 . secondary ? no

_exptl_crystal_magnetic_properties_details
;
NPD
The phase is caused by a spin flop transition, the main alignment of the spins being above 259 K along x  (Morin transition).
Collinear model.
The weak tilting along x breaks the rombohedral symmetry of the mz component.
The x tilting splits the Fe atoms into two orbits and the symmetry of the phase allows ferrimagnetism along any direction. This is in contradiction with the reported null net magnetization of this phase, at difference with the phase above 259K (see entry 1.65).
Moment modulus Fe: 4.222(9)
;

_active_magnetic_irreps_details
;
1k magnetic structure.
Non-maximal magnetic symmetry. Two primary irreps.
Secondary irrep mGM2+ absent
;

_parent_space_group.name_H-M_alt  'R  -3c'
_parent_space_group.IT_number                       167
_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  'a,b,2/3a+1/3b+1/3c;0,0,0'


_space_group_magn.number_BNS  2.4
_space_group_magn.name_BNS  "P  -1"
_space_group_magn.point_group_name  "-1"
_space_group_magn.point_group_number  "2.1.3"
_cell_length_a                 5.034171(4)
_cell_length_b                 5.034171(4)
_cell_length_c                 13.73210(11)
_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,-z,+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
Fe1_1 Fe 0.00000 0.00000 0.355080(17) 1
Fe1_2 Fe 0.00000 0.00000 0.144920 1
O1_1 O 0.30602(7) 0.00000 0.25000 1
O1_2 O 0.00000 0.30602 0.25000 1
O1_3 O 0.69398 0.69398 0.25000 1

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_1 0.781(17) 0.0 4.149(9) mx,my,mz
Fe1_2 -0.781(17) 0.0 -4.149(9) mx,my,mz

