#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/07/2024

data_5yOhtAoR
_audit_creation_date            2024-11-07
_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                    "Fe1 W1 O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Appl. Phys."
_citation_journal_volume       136
_citation_page_first            .
_citation_page_last             .
_citation_article_id            175901
_citation_year                  2024
_citation_DOI                   10.1063/5.0230576

loop_
_citation_author_name
"O. Fabelo"
"J. Gonzalez-Platas"
"S. Savvin"
"P. Botella"
"D. Errandonea"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            . 

_atomic_positions_source_database_code_ICSD  64733
_atomic_positions_source_other               .

_transition_temperature     75
_experiment_temperature     30

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1- 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Cell parameters from a room temperature determination reported in this paper.
Atomic positions are not given. Here, also at room temperature, from an ICSD entry are used 
The paper includes another structure under pressure with the same MSG, which slightly differs in the orientation of the spins on the plane ac. As this model under pressure does not include information on the unit cell and atomic positions under pressure, it cannot be included in this database.
The moment components are not given in the paper and are given here only approximately
The value of the Fe spin is more than double the one reported in another paper (see #1.653). The authors suggest that the previous model has some global scaling error in the calculation of the spin magnitude.
;

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

_parent_space_group.name_H-M_alt  'P 2/c'
_parent_space_group.IT_number                       13
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a-2c,b,a-c;1/4,0,0'


_space_group_magn.number_BNS  13.70
_space_group_magn.name_BNS  "P_a 2/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 9.45080
_cell_length_b                 5.69560
_cell_length_c                 4.94990
_cell_angle_alpha              90.00
_cell_angle_beta               89.79
_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 
4 x+1/2,-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,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 0.25000 0.67440 0.25000 1
W1 W 0.00000 0.17990 0.25000 1
O1 O 0.10640 0.10610 0.56520 1
O2 O 0.12690 0.37640 0.10590 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 4.18 0.0 -2.25 mx,0,mz 4.75(3) ? ?

