#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/18/2023

data_5yOhtAoR
_audit_creation_date            2023-09-18
_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                    "Fe4 O5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Nature Chemistry"
_citation_journal_volume        8
_citation_page_first            501
_citation_page_last             508
_citation_article_id            .
_citation_year                  2016
_citation_DOI                   10.1038/nchem.2478

loop_
_citation_author_name
"S. V. Ovsyannikov"
"M. Bykov"
"E. Bykova"
"D. P. Kozlenko"
"A. A. Tsirlin"
"A. E. Karkin"
"V. V. Shchennikov"
"S. E. Kichanov"
"H. GoU"
"A. M. Abakumov"
"R. Egoavi"
"J. Verbeeck"
"C. McCammon"
"V. Dyadkin"
"D. Chernyshov"
"S. van Smaalen"
"L. S. Dubrovinsky"

_temperature_position_structure         295
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     320
_experiment_temperature     150

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3- 1 1 . primary 3 .
mGM4+ 1 1 . primary 5 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 295K
Polar symmetry along c.
FM along b
The authors do not seem aware that they are proposing a magnetic structure, which breaks centrosymmetry and yields a polar MSG.
The magnitude of moments has been estimated from a figure in the article.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two irreps involved. This means that two different order parameters are present. mGM3- is associated with the spin arrangement of Fe1 and Fe3, while mGM4+ corresponds to the Fe2 ordering.
The authors do not mention the method employed to arrive to this model, and the fact that the proposed spin arrangement requires two irreps is not mentioned. Not clear if more simple models with a single irrep were checked.
;

_parent_space_group.name_H-M_alt  'C m c m'
_parent_space_group.IT_number                       63
_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  36.174
_space_group_magn.name_BNS  "C m' c 2_1'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 2.89060
_cell_length_b                 9.80240
_cell_length_c                 12.58040
_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,-y,z+1/2,+1 
3 -x,-y,z+1/2,-1 
4 -x,y,z,-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 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 Fe 0.00000 0.50518 0.25000 1
Fe2 Fe 0.00000 0.00000 0.00000 1
Fe3_1 Fe 0.00000 0.26037 0.11742 1
Fe3_2 Fe 0.00000 0.26037 0.38258 1
O1_1 O 0.00000 0.35900 0.54417 1
O1_2 O 0.00000 0.35900 0.95583 1
O2 O 0.00000 0.16010 0.25000 1
O3_1 O 0.00000 0.09300 0.64222 1
O3_2 O 0.00000 0.09300 0.85778 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
Fe1 0.0 0.0 -3. 0,my,mz 3 ? ?
Fe2 0.0 0.0 3. 0,my,mz 3 ? ?
Fe3_1 0.0 0.0 3. 0,my,mz 3 ? ?
Fe3_2 0.0 0.0 3. 0,my,mz 3 ? ?

