#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/17/2023

data_5yOhtAoR
_audit_creation_date            2023-09-17
_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 Fe3 O5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Mater. Chem. C"
_citation_journal_volume        6
_citation_page_first            3271
_citation_page_last             3275
_citation_article_id            .
_citation_year                  2018
_citation_DOI                   10.1039/c8tc00053k

loop_
_citation_author_name
"K. H. Hong"
"A. M. Arevalo-Lopez"
"M. Coduri"
"G. M. McNallya"
"J. P. Attfield"

_temperature_position_structure         5
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     150
_experiment_temperature      75

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

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 5K.
Above 150K and up to 350K, only the Fe spins are ordered under the same MSG (see #0.995 and #0.996). 
At 5K another structure is reported with three different order parameters involved (see 0.998), which has a very low polar symmetry.
The relative signs of the Fe1, Fe2 and Mn moments has been taken from the figure of the structure in the article.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
FM along b. Ferrimagnetic along b
;

_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  63.464
_space_group_magn.name_BNS  "C m' c m'"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 2.9017
_cell_length_b                 9.8928
_cell_length_c                 12.6083
_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 
4 x,-y,z+1/2,+1 
5 x,-y,-z,-1 
6 -x,-y,z+1/2,-1 
7 -x,y,z,-1 
8 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+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 0.50000 0.23450 0.11310 1.
Fe2 Fe 0.00000 0.00000 0.00000 0.995
Mn2 Mn 0.00000 0.00000 0.00000 0.005
Mn1 Mn 0.00000 0.48120 0.25000 0.937
Fe3 Fe 0.00000 0.48120 0.25000 0.063
O1 O 0.00000 0.81880 0.25000 1.
O2 O 0.00000 0.34690 0.04730 1.
O3 O 0.00000 0.09920 0.14100 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 1.4(1) 3.9(1) 0,my,mz 4.2(2) ? ?
Fe2 0.0 0.0 -4.1(1) 0,my,mz 4.1(1) ? ?
Mn1 0.0 -1.88(2) 0.0 0,my,0 1.88(2) ? ?

