#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/15/2022

data_5yOhtAoR
_audit_creation_date            2022-10-15
_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                    "Cu Cr2 O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B?"
_citation_journal_volume        91
_citation_page_first            .
_citation_page_last             .
_citation_article_id            024407
_citation_year                  2015
_citation_DOI                   10.1103/PhysRevB.91.024407

loop_
_citation_author_name
"M. Reehuis"
"M. Tovar"
"D. M. Tobbens"
"P. Pattison"
"A. Hoser"
"B. Lake"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  241314
_atomic_positions_source_other               .

_transition_temperature     135
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+ 1 1 . primary 3 .
mGM5+ 2 2 special primary 4 .
mGM2+ 1 1 . secondary 1 no

_exptl_crystal_magnetic_properties_details
;
NPD
Although the positional structure was refined and is reported under the space group Fddd, it is actually tetragonal with space group I4_1/amd, with no structural distortion with respect to this higher symmetry. The magnetic structure is however described in the paper within the Fddd setting, and this description is mantained here.
Ferrimagnetic
The direction of the FI arrangement is along the tetragonal direction (x in the Fddd setting). This is in contrast with the case of the similar compound NiCr2O4, where the FI direction is reported to be perpendicular to the tetragonal axis (see #0.4) 
The direction AFM component perpendicular to the tetragonal direction is unspecified. Here it has been assumed to be along one of the main crystallographic directions of the Fddd setting, to maximize the symmetry.
;

_active_magnetic_irreps_details
; 
1k magnetic structure
Two irreps are involved as primary irreps in the proposed model. This means that two different order parameters are present in the sense of Landau formalism.
The proposed AFM component is associated with a second primary irrep that breaks further the symmetry, and cannot be considered an induced effect of the FI ordering, in contrast with AFM components of the FI structures of other similar compounds (see for instance #0.884). 
The structure allows FM not only along x, but on the whole plane xy (Fddd setting)
;

_parent_space_group.name_H-M_alt  'I 4_1/a m d'
_parent_space_group.IT_number                       141
_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  'c,a+b,-a+b;0,-3/2,0'
_space_group_magn.transform_BNS_Pp_abc  'a,c,-1/2a-1/2b;0,0,0'

_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                 7.7136(2)
_cell_length_b                 8.5368(2)
_cell_length_c                 8.5368(2)
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

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+1/4,-y+1/4,z,-1 
4 x+1/4,y+1/4,-z,-1 

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1 Cu 0.12500 0.12500 0.12500 1
Cr1_1 Cr 0.50000 0.50000 0.50000 1
Cr1_2 Cr 0.25000 0.50000 0.25000 1
O1_1 O 0.2453(2) 0.268(1) 0.2680(1) 1
O1_2 O 0.2453(2) -0.018(1) -0.0180(1) 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Cu1 -0.85(9) 0.0 0.0 mx,my,0 0.85(9) ? ?
Cr1_1 1.60(7) 0.0 2.07(3) mx,my,mz 2.61(4) ? ?
Cr1_2 1.60(7) 0.0 -2.07(3) mx,my,mz 2.61(4) ? ?

