#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/12/2022

data_5yOhtAoR
_audit_creation_date            2022-10-12
_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                    "Mn1.17 Co1.60 Cu0.23 O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        6
_citation_page_first            .
_citation_page_last             .
_citation_article_id            034407
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevMaterials.6.034407

loop_
_citation_author_name
"P. Pramanik"
"M. Reehuis"
"M. Tovar"
"A. Hoser"
"J.-U. Hoffmann"
"Y. S. Chen"
"J. G. Lin"
"B. Weise"
"A. Waske"
"S. Thota"

_temperature_position_structure         3
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     164
_experiment_temperature     1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+ 1 1 . primary 5 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 3K
The moment of Co2, sharing an average site with Mn1, was set to zero in the refinement
The moment of the shared site Co1/Cu1 is an average value for the site as a whole. Here, because of the format used, the value is associated to both atoms separately.
A very similar model, equal within standard deviations, from data at 1.9K from another instrument is also reported.
Ferrimagnetic along c
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_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,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  141.557
_space_group_magn.name_BNS  "I 4_1/a m' d'"
_space_group_magn.point_group_name  "4/mm'm'"
_space_group_magn.point_group_number  "15.6.58"
_cell_length_a                 5.8443
_cell_length_b                 5.8443
_cell_length_c                 8.2374
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -y+1/4,x+3/4,z+1/4,+1 
3 y+3/4,-x+3/4,z+1/4,+1 
4 -x,-y+1/2,z,+1 
5 -x,-y,-z,+1 
6 y+3/4,-x+1/4,-z+3/4,+1 
7 -y+1/4,x+1/4,-z+3/4,+1 
8 x,y+1/2,-z,+1 
9 x,-y,-z,-1 
10 -x,y+1/2,-z,-1 
11 y+3/4,x+1/4,-z+3/4,-1 
12 -y+1/4,-x+1/4,-z+3/4,-1 
13 -x,y,z,-1 
14 x,-y+1/2,z,-1 
15 -y+1/4,-x+3/4,z+1/4,-1 
16 y+3/4,x+3/4,z+1/4,-1 

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co1 Co 0.00000 0.25000 0.37500 0.765
Cu1 Cu 0.00000 0.25000 0.37500 0.235
Mn1 Mn 0.00000 0.00000 0.00000 0.59
Co2 Co 0.00000 0.00000 0.00000 0.41
O1 O 0.00000 0.5257 0.2417 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
Co1 0.0 0.0 -2.25(4) 0,0,mz 2.25(4) ? ?
Cu1 0.0 0.0 -2.25(4) 0,0,mz 2.25(4) ? ?
Mn1 0.0 0.55(8) 3.64(5) 0,my,mz 3.68(6) ? ?
Co2 0.0 0.00 0.0 0,my,mz 0.0 ? ?

