#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:52:14
# Database entry: 0.65 Fe2O3-alpha
# Cif-like file for the case 0.65


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     955
_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 ? ?
mGM2+ 1 1 . secondary ? no

_exptl_crystal_magnetic_properties_details
;
weak ferromagnetic component along the (1,2,0) direction, perpendicular to the x direction of about 0.004 muB, not explicitly included in the model.
FM component along z is also allowed by the symmetry of the phase.
A spin flop transition with the alignment of the spins along z takes place at 259 K (Morin transition).
;

_active_magnetic_irreps_details
;
1k magnetic structure.
non-maximal magnetic symmetry.
possible non-zero mz component corresponds to a secondary irrep.
;

_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  '1/3a+2/3b+2/3c,-a,-1/3a-2/3b+1/3c;0,1/2,0'


_space_group_magn.number_BNS  15.89
_space_group_magn.name_BNS  "C  2'/c'  "
_space_group_magn.point_group_name  "2'/m'"
_space_group_magn.point_group_number  "5.5.16"
_cell_length_a                 5.035128(4)
_cell_length_b                 5.035128(4)
_cell_length_c                 13.75809(10)
_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
3 x-y+1/3,-y+2/3,-z+1/6,-1
4 -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
Fe1 Fe 0.00000 0.00000 0.355322(16) 1
O1_1 O 0.30618(6) 0.00000 0.25000 1
O1_2 O 0.00000 0.30618(6) 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 4.118(6) 0.0 0.0 mx,my,mz

