#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/02/2026

data_5yOhtAoR
_audit_creation_date            2026-04-02
_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 Nb2 O9"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        112
_citation_page_first            .
_citation_page_last             .
_citation_article_id            134439
_citation_year                  2025
_citation_DOI                   10.1103/9tgw-l1nj

loop_
_citation_author_name
"Raktim Datta"
"Kapil Kumar"
"Dong Gun Oh"
"Dongwook Kim"
"Rahul Goel"
"Nara Lee"
"Ara Go"
"Young Jai Choi"
"Valery Kiryukhin"
"Sungkyun Choi"

_temperature_position_structure         40
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            1.5

_atomic_positions_source_database_code_ICSD  32330
_atomic_positions_source_other               .

_transition_temperature     87.5
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1- 1 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Only positions of Fe1  and Fe2 are given. For the rest here a model at 40K retrieved from the ICSD is used.
This is one of two models reported and considered more probable. A second one with lower symmetry and many more free parameters is considered preferable in the reference (see #0.1144).
;

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

_parent_space_group.name_H-M_alt  'C 2/c'
_parent_space_group.IT_number                       15
_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  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                 9.08610
_cell_length_b                 5.19700
_cell_length_c                 14.23400
_cell_angle_alpha              90.00
_cell_angle_beta               91.29
_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
Nb1 Nb 0.00100 0.99960 0.64284 1
Fe1 Fe 0.83410(14) 0.4985(4) 0.69111(9) 1
Fe2 Fe 0.83585(12) 0.5044(3) 0.48523(6) 1
O1 O 0.84500 0.82100 0.08630 1
O2 O 0.67200 0.35500 0.08580 1
O3 O 0.98600 0.32800 0.08330 1
O4 O 0.00000 0.72200 0.25000 1
O5 O 0.14100 0.14500 0.25000 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 3.651(4) -0.204(8) -0.863(11) mx,my,mz 3.782(14) ? ?
Fe2 4.675(11) 0.484(9) -2.151(15) mx,my,mz 5.226(21) ? ?

