#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:04:05
# Database entry: 1.0.7 LuFe2O4
# Cif-like file for the case 1.0.7


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                    'Lu Fe2 O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Phys. Rev. Lett."
_citation_journal_volume        100
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            107601
_citation_year                  2008
_citation_DOI                   10.1103/physrevlett.100.107601

loop_
_citation_author_name
"A.D. Christianson"
"M.D. Lumsden"
"M. Angst"
"Z. Yamani"
"W. Tian"
"R. Jin"
"E.A. Payzant"
"S.E. Nagler"
"B.C. Sales"
"D. Mandrus"





_atomic_positions_source_database_code_ICSD   68481
_atomic_positions_source_other               .

_transition_temperature     240
_experiment_temperature     220

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM2 2 6 special primary ? yes
mGM2 1 1 . secondary ? yes
mGM3 2 2 special secondary ? no

_exptl_crystal_magnetic_properties_details
;
NSD
the model ignores the structural charge ordering that takes place below 320 and  reduces structural paramagnetic symmetry to monoclinic.
Nuclear positions are assumed to be those of the rhombohedral phase of higher temperature.
Alternative models that include the monoclinic structural distortion have been proposed (see PRL 108, 037206(2012)).
Claimed to be multiferroic, but ferroelectricity is inconsistent with structural and magnetic models.
Magnetic order reduces symmetry to monoclinic centrosymmetric with the monoclinic axis along (1,1,0) or a twin-equivalent one.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
The up-up-down configuration of the model requires the presence of a secondary k=0 irrep mode mGM2. Another secondary k=0 mGM3 is also possible, but it is not present.
The presence of a k=0 components implies that magnetic scattering should also superpose with the nuclear reflections, but apparently these were not considered in the reference.
;

_parent_space_group.name_H-M_alt  'R  -3m'
_parent_space_group.IT_number                       166
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 0]
k2 [0 0 0]

_parent_space_group.child_transform_Pp_abc  '3a,3b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/9a-1/9b+2/3c,a+b,c;0,0,0'


_space_group_magn.number_BNS  12.62
_space_group_magn.name_BNS  "C  2'/m'  "
_space_group_magn.point_group_name  "2'/m'"
_space_group_magn.point_group_number  "5.5.16"
_cell_length_a                 10.32180
_cell_length_b                 10.32180
_cell_length_c                 25.28000
_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 y,x,-z,-1
4 -y,-x,z,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/9,y+8/9,z+2/3,+1
3 x+2/9,y+7/9,z+1/3,+1
4 x+1/3,y+2/3,z,+1
5 x+4/9,y+5/9,z+2/3,+1
6 x+5/9,y+4/9,z+1/3,+1
7 x+2/3,y+1/3,z,+1
8 x+7/9,y+2/9,z+2/3,+1
9 x+8/9,y+1/9,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
Lu1_1 Lu 0.00000 0.00000 0.00000 1
Lu1_2 Lu 0.22222 0.11111 0.33333 1
Fe1_1 Fe 0.00000 0.00000 0.21518 1
Fe1_2 Fe 0.22222 0.11111 0.54851 1
O1_1 O 0.00000 0.00000 0.12810 1
O1_2 O 0.22222 0.11111 0.46143 1
O2_1 O 0.00000 0.00000 0.29260 1
O2_2 O 0.22222 0.11111 0.62593 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 0.0 0.0 4.5 mx,-mx,mz
Fe1_2 0.0 0.0 -4.5 mx,my,mz

