#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/10/2021

data_5yOhtAoR
_audit_creation_date            2021-11-10
_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                    "Fe2 Co2 Nb2 O9"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Mater. Chem. C"
_citation_journal_volume        9
_citation_page_first            14236
_citation_page_last             14246
_citation_article_id            .
_citation_year                  2021
_citation_DOI                   10.1039/d1tc02950a

loop_
_citation_author_name
"A. Maignan"
"C. Martin"
"E. Tailleur"
"F. Damay"
"M. Mostovoy"
"X. Wang"
"Z. Hu"
"H.-J. Lin"
"C.-T. Chen"
"L. H. Tjeng"
"E. Suard"
"F. Fauth"

_temperature_position_structure         12
_temperature_atom_positions             ?
_temperature_non-magn_atom_positions    ?
_temperature_cell_parameters            ?

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     58
_experiment_temperature     .

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3- 2 2 special primary 4 .
mGM1- 1 1 . secondary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 12K
The C2/c structural distortion with respect to the P-3c1 paramagnetic structure, which is present in the reported structure, becomes observable below 50K and is being reported as an independent transition. The evidence presented however does not discard the possibility that this structural distortion is a magneto-structural effect induced by the magnetic ordering, with C2/c being in fact the actual effective space group that results for the positional structure from the MSG of the structure.
The reported moments are associated to the mixed Fe/Co sites, without distinction between the two atomic species. Here, because of the format employed, the moment is associated to each atom with 0.5 occupancy of the site, as separate moments.
From the MSG linear magnetolectrocity is to be expected.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction as primary irrep
A secondary irrep is allowed by the MSG (mz components), but no present.
;

_parent_space_group.name_H-M_alt  'P -3 1 c'
_parent_space_group.IT_number                       165
_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  '2a+b,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  15.88
_space_group_magn.name_BNS  "C 2/c'"
_space_group_magn.point_group_name  "2/m'"
_space_group_magn.point_group_number  "5.4.15"
_cell_length_a                 8.99540
_cell_length_b                 5.19400
_cell_length_c                 14.14460
_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 

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 0.16500 0.50500 0.98640 0.5
Co1 Co 0.16500 0.50500 0.98640 0.5
Fe2 Fe 0.16100 0.51000 0.19350 0.5
Co2 Co 0.16100 0.51000 0.19350 0.5
Nb1 Nb -0.00080 0.00670 0.14230 1.
O1 O 0.14200 0.87500 0.24900 1.
O2 O 0.50000 0.80000 0.25000 1.
O3 O 0.15900 0.17900 0.08300 1.
O4 O 0.82800 0.13800 0.08600 1.
O5 O 0.99800 0.66100 0.08800 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 2.6(2) 0.0 0.0 mx,my,mz 2.6(2) ? ?
Co1 2.6(2) 0.0 0.0 mx,my,mz 2.6(2) ? ?
Fe2 3.4(1) 0.0 0.0 mx,my,mz 3.4(1) ? ?
Co2 3.4(1) 0.0 0.0 mx,my,mz 3.4(1) ? ?

