#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/14/2024 
# 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                    "Mn1 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     115
_experiment_temperature     1.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL3+ 2 2 special primary 1 .
mL2+ 1 1 . secondary 1 no

_exptl_crystal_magnetic_properties_details
;
The fit in the alternative MSG C_c2/m gives the same goodness-of-fit and the same magnetic moment for MnO, where the allowed spin direction is only my, which is perpendicular to k1, similar to mx. This contrasts with the NiO structure (entry #1.800), where the structure must be C_c2/c.
The structure is described in the standard setting of the MSG.
Apart from the spin arrangement, the structure includes a small monoclinic strain with respect to the parent cubic phase.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction as primary irrep
A symmetry-allowed secondary irrep component with moment components along z (in the standard setting used) is not present
;

_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]

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


_space_group_magn.number_BNS  15.90
_space_group_magn.name_BNS  "C_c 2/c"
_space_group_magn.point_group_name  "2/m.1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 5.45706
_cell_length_b                 3.15147
_cell_length_c                 6.23240
_cell_angle_alpha              90.00000
_cell_angle_beta               125.66770
_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+1/2,+1 
3 -x,-y,-z,+1 
4 x,-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+1/2,y+1/2,z,+1 
4 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
Mn1 Mn 0.00000 0.00000 0.00000 1
O1 O 0.00000 0.50000 0.75000 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
Mn1 4.610(10) 0.0 0.0 Mx,0,Mz 4.610(10) ? ?

