#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/24/2022

data_5yOhtAoR
_audit_creation_date            2022-09-24
_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                    "Mn3 O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Magn. Magn. Mat."
_citation_journal_volume        58
_citation_page_first            128
_citation_page_last             134
_citation_article_id            .
_citation_year                  1986
_citation_DOI                   10.1016/0304-8853(86)90132-0

loop_
_citation_author_name
"B. Chardon"
"F. Vigneron"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     33
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5+ 2  2  special  primary 4 .
mSM3  4  2  special  primary  4  .
mM2   2  2  special  secondary  3  no

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard (origin 1) parent setting
Full position structure is not provided. Here a model at room temperature retrieved from the ICSD is used
FM along the b axis (parent setting)
Between 33K and 43K a sinusoidal incommensurate magnetic ordering is reported, in contrast, with other reports. See #2.29 for a similat model published at a much earlier date
See #2.52 for a quite different model with much lower symmetry.
;


_active_magnetic_irreps_details
;
2k magnetic structure
k-maximal symmetry
two irrep involved as primary
A secondary irrep is symmetry allowed,  but not present in the model
Only the mz component of Mn2_3 breaks the parent periodicity with the propagation vector (0 1/2 0) and irrep mSM3
;

_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;0,1/4,-1/8'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]
k2 [0 1/2 0]

_parent_space_group.child_transform_Pp_abc  'a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,a,b;0,1/8,1/8'

_space_group_magn.number_BNS  60.422
_space_group_magn.name_BNS  "P b' c' n"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 5.76300
_cell_length_b                 11.52600
_cell_length_c                 9.45600
_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 -x+1/2,y+1/2,-z+3/4,+1 
3 -x,-y+1/4,-z+1/4,+1 
4 x+1/2,-y+3/4,z+1/2,+1 
5 -x+1/2,-y+1/4,z+1/2,-1 
6 x,-y+3/4,-z+1/4,-1 
7 x+1/2,y,-z+3/4,-1 
8 -x,y+1/2,z,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,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
Mn1 Mn 0.00000 0.00000 0.00000 1
Mn2_1 Mn 0.00000 0.12500 0.62500 1
Mn2_2 Mn 0.00000 0.37500 0.62500 1
Mn2_3 Mn 0.25000 0.00000 0.37500 1
O1_1 O 0.00000 0.11350 0.38300 1
O1_2 O 0.77300 0.25000 0.63300 1
O1_3 O 0.72700 0.25000 0.11700 1
O1_4 O 0.50000 0.36350 0.88300 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 0.0 -4.57 0.0 mx,my,mz 4.57 ? ?
Mn2_1 0.0 1.38 3.23 0,my,mz 3.51 ? ?
Mn2_2 0.0 1.38 -3.23 mx,my,mz 3.51 ? ?
Mn2_3 0.0 1.3 2.85 mx,my,mz 3.13 ? ?

