#\#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                    "Ni0.85 Cu0.15 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  241306
_atomic_positions_source_other               .

_transition_temperature     85(3)
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5+ 2 2 general primary 8 .

_exptl_crystal_magnetic_properties_details
;
NPD
The structural distortion that lowers the efective space group from I4_1/amd to Fddd is very small. We therefore keep here the tetragonal space group as the parent symmetry when irreps are considered. The magnetic structure is however described within the Fddd setting, as in the paper.
Ferrimagnetic along x in the Fddd setting. 
Although in the paper, this structures is stated to be very similar to that of CuCr2O4 (see #0.891), the FI direction x in the present case is not along the parent tetragonal axis, but lies on the tetragonal basal plane. 
The moment of the shared Ni/Cu site is a global average moment for the site as a whole. Here, due to the format used, this moment is assigned separately to each atom.
;

_active_magnetic_irreps_details
; 
1k magnetic structure
2-dim irrep along a general direction. This differs from CuCr2O4, where two primary irreps are necessary, due to the different relation of the Fddd unit cell with respect to the parent (see #0.891)
The structure allows FM not only along x, but on the whole plane xy (Fddd setting), which in this cases is the basal plane of the parent tetragonal space group.
;

_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  'a-b,a+b,c;1/4,3/4,1/4'
_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                 8.0565(3)
_cell_length_b                 8.3129(3)
_cell_length_c                 8.5384(3)
_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
Ni1 Ni 0.12500 0.12500 0.12500 0.85
Cu1 Cu 0.12500 0.12500 0.12500 0.15
Cr1_1 Cr 0.50000 0.50000 0.50000 1
Cr1_2 Cr 0.25000 0.50000 0.25000 1
O1_1 O 0.2557(2) 0.2615(2) 0.2676(2) 1
O1_2 O 0.2557(2) -0.0115(2) -0.0176(2) 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 -1.88(15) 0.0 0.0 mx,my,0 1.88(15) ? ?
Ni1  -1.88(15) 0.0 0.0 mx,my,0 1.88(15) ? ?
Cr1_1 1.23(10) 0.0 1.83(4) mx,my,mz 2.20(7) ? ?
Cr1_2 1.23(7) 0.0 -1.83(4) mx,my,mz 2.20(7) ? ?

