#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/14/2024 22:55:28
# From a file submitted by V. Pomjakushin

data_5yOhtAoR
_audit_creation_date            2024-10-14
_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                    "Ni1 O1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Acta Cryst. B"
_citation_journal_volume        80
_citation_page_first            385
_citation_page_last             392
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1107/S205252062400756X

loop_
_citation_author_name
"V. Pomjakushin"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     525
_experiment_temperature     1.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL3+ 6 2 special primary 1 .
mL2+ 4 1 . secondary 2 yes

_exptl_crystal_magnetic_properties_details
;
A different 1k model with MSG Cc2/c (see entry #1.800) fits equally well the diffraction data and with similar value of m. The 1k model is concluded to be preferable, this 3k model being not distinguishable, but not corresponding to the real structure.  See the discussion in the paper for further details.
The structure is described in the standard setting of the MSG. 
Apart from the spin arrangement, the structure includes a small rombohedral strain with respect to the parent cubic phase.
;

_active_magnetic_irreps_details
;
3k magnetic structure
2-dim irrep along a special direction as primary irrep
A symmetry-allowed secondary irrep component with moment along z (in the standard setting used) is also present with a significant value.
;

_parent_space_group.name_H-M_alt  'F m -3 m'
_parent_space_group.IT_number                       225
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 1/2 1/2]
k2 [1/2 -1/2 1/2]]
k3 [1/2 1/2 -1/2]]

_parent_space_group.child_transform_Pp_abc  'a+c,b-c,-2a+2b+2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  167.108
_space_group_magn.name_BNS  "R_I -3 c"
_space_group_magn.point_group_name  "-3m.1'"
_space_group_magn.point_group_number  "20.2.72"
_cell_length_a                 5.90046
_cell_length_b                 5.90046
_cell_length_c                 14.42656
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              120.00000

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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y,z+1/2,-1 
3 x+1/3,y+2/3,z+2/3,+1 
4 x+1/3,y+2/3,z+1/6,-1 
5 x+2/3,y+1/3,z+1/3,+1 
6 x+2/3,y+1/3,z+5/6,-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_1 Ni 0.50000 0.00000 0.00000 1
Ni1_2 Ni 0.00000 0.00000 0.00000 1
O1_1 O 0.50000 0.00000 0.25000 1
O1_2 O 0.00000 0.00000 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Ni1_1 -0.655(3) -1.310(6) 1.619(7) Mx,2Mx,Mz 1.976(9) 90 35(5)
Ni1_2 0.0 0.0 -1.977(8) 0,0,Mz 1.977(9) 0 180

