#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/10/2024

data_5yOhtAoR
_audit_creation_date            2024-11-10
_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 Fe1 O2.96"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Journal of Alloys and Compounds"
_citation_journal_volume        1010
_citation_page_first            .
_citation_page_last             .
_citation_article_id            177081
_citation_year                  2025
_citation_DOI                   10.1016/j.jallcom.2024.177081

loop_
_citation_author_name
"D. Gutierrez-Martin"
"M. Hernando"
"M. Parras"
"A. Torres-Pardo"
"M. T. Fernandez-Diaz"
"S. Savvin"
"J. M. Gonzalez-Calbet"
"J. E. Rodrigues"
"R. S. Silva"
"J. L. Martinez"
"A. Varela"

_temperature_position_structure         90
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     156
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA3 4 4 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 90K
The Fe2 position at 10K is also reported, but some inconsistency with the value at 90K exists, and they have not been taken here.
The relative signs of the moments of the three independent Fe sites given in the supplemental material are inconsistent with the figure of the paper. The figure has been assumed correct, and the relative signs here have been taken from this figure.
;

_active_magnetic_irreps_details
;
1k magnetic structure
The MSG is a k-maximal symmetry for the 2a and 4f Fe sites
4-dim irrep along a special direction
;

_parent_space_group.name_H-M_alt  'P 6_3/m m c'
_parent_space_group.IT_number                       194
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-c,a+b,a-b;0,0,7/8'


_space_group_magn.number_BNS  38.192
_space_group_magn.name_BNS  "A_a m m 2"
_space_group_magn.point_group_name  "mm2.1'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 5.65840
_cell_length_b                 5.65840
_cell_length_c                 27.71890
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -y,-x,-z+3/4,+1 
3 x,y,-z+3/4,+1 
4 -y,-x,z,+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 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1_1 Ba 0.00000 0.00000 0.12500 1
Ba1_2 Ba 0.00000 0.00000 0.37500 1
Ba2_1 Ba 0.33333 0.66667 0.29482 1
Ba2_2 Ba 0.66667 0.33333 0.54482 1
Fe1 Fe 0.00000 0.00000 0.00000 1
Fe2_1 Fe 0.66667 0.33333 0.42379 1
Fe2_2 Fe 0.33333 0.66667 0.67379 1
O1_1 O 0.48470 0.96940 0.12500 1
O1_2 O 0.48470 0.51530 0.12500 1
O1_3 O 0.51530 0.03060 0.37500 1
O1_4 O 0.51530 0.48470 0.37500 1
O2_1 O 0.16990 0.33980 0.20800 1
O2_2 O 0.16990 0.83010 0.20800 1
O2_3 O 0.83010 0.66020 0.45800 1
O2_4 O 0.83010 0.16990 0.45800 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 -3.97(5) -3.97(5) 0.0 mx,mx,0 3.97(5) ? ?
Fe2_1 2.08(5) 2.08(5) 0.0 mx,mx,0 2.08(5) ? ?
Fe2_2 -0.50(2) -0.50(2) 0.0 mx,mx,0 0.50(2) ? ?

