#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/22/2023

data_5yOhtAoR
_audit_creation_date            2023-04-22
_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                    "Ba1 Fe2 O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Nat. Commun."
_citation_journal_volume        13
_citation_page_first            .
_citation_page_last             .
_citation_article_id            7968 
_citation_year                  2022
_citation_DOI                   10.1038/s41467-022-35669-5

loop_
_citation_author_name
"F. Orlandi"
"D. Delmonte"
"G. Calestani"
"E. Cavalli",
"E. Gilioli"
"V. V. Shvartsman"
"P. Graziosi"
"S. Rampino"
"G. Spaggiari"
"C. Liu"
"W. Ren"
"S. Picozzi"
"M. Solzi"
"M. Casappa"
"F. Mezzadri"

_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     890.5
_experiment_temperature     300

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY4 1 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Polar parent structure
AFM
Multiferroic of type I
The magnetic structure is reported in standard setting of its MSG, which can be related with the parent Cmc2_1 structure also reported in the paper by the transformation (b,a,-c;1/4,1/4,0)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'C m c 2_1'
_parent_space_group.IT_number                       36
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 0 0]

_parent_space_group.child_transform_Pp_abc  'b,a,-c;1/4,1/4,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  29.109
_space_group_magn.name_BNS  "P_C c a 2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 19.06414(12)
_cell_length_b                 8.45514(5)
_cell_length_c                 5.39014(3)
_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+1/2,y,z+1/2,+1 
4 x+1/2,-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
Ba1 Ba 0.3821(3) 0.25000 0.000(3) 1
Ba2 Ba 0.8688(3) 0.25000 0.024(3) 1
Fe1 Fe 0.79356(9) 0.02985(17) 0.528(2) 1
Fe2 Fe -0.04074(9) 0.03894(15) 0.510(2) 1
O1 O 0.79853(13) 0.25000 0.520(3) 1
O2 O 0.8770(2) -0.0392(3) 0.382(2) 1
O3 O 0.04039(17) -0.0399(3) 0.355(2) 1
O4 O -0.03521(15) 0.25 0.416(3) 1
O5 O 0.78818(16) -0.0275(2) 0.862(2) 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 -3.740(4) 0.0 mx,my,mz 3.740(4) ? ?
Fe2 0.0 3.740(4) 0.0 mx,my,mz 3.740(4) ? ?

