#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/31/2026

data_5yOhtAoR
_audit_creation_date            2026-03-31
_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                    "Li2 Co2 W2 O9"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Mater. Chem. Front."
_citation_journal_volume        10
_citation_page_first            401
_citation_page_last             419
_citation_article_id            .
_citation_year                  2026
_citation_DOI                   10.1039/d5qm00678c

loop_
_citation_author_name
"Conrad Quazza"
"Zhu Zhang"
"Simon Redor"
"Clement Morel"
"Maria A. Kirsanova"
"Erik Elkaı"
"David Hrabovsky"
"Artem M. Abakumov"
"Maxim Avdeev"
"Jean-François Lemineur"
"Frederic Kanoufi"
"Jean-Marie Tarascon"
"Gwenaelle Rousse"

_temperature_position_structure         300
_temperature_atom_positions             ?
_temperature_non-magn_atom_positions    ?
_temperature_cell_parameters            ?

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     11.5
_experiment_temperature     3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+ 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at room temperature
The mixed site with only 0.2 occupancy of Co was not assigned any spin in the refinement
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
FM along c is symmetry allowed
;

_parent_space_group.name_H-M_alt  'P b c n'
_parent_space_group.IT_number                       60
_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  60.422
_space_group_magn.name_BNS  "P b' c' n"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 8.80420
_cell_length_b                 5.11250
_cell_length_c                 14.25620
_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+1/2,-y+1/2,z+1/2,+1 
3 -x,-y,-z,+1 
4 x+1/2,y+1/2,-z+1/2,+1 
5 x+1/2,-y+1/2,-z,-1 
6 -x,y,-z+1/2,-1 
7 -x+1/2,y+1/2,z,-1 
8 x,-y,z+1/2,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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
W1 W 0.52001 0.99440 0.64342 1.
Li1 Li 0.33160 0.47930 0.50350 0.789
Co2 Co 0.33160 0.47930 0.50350 0.211
Co1 Co 0.66560 0.49830 0.80918 0.789
Li2 Li 0.66560 0.49830 0.80918 0.211
O1 O 0.00000 0.22390 0.25000 1.
O2 O 0.50580 0.67980 0.91210 1.
O3 O 0.64230 0.85350 0.74260 1.
O4 O 0.84140 0.66420 0.90200 1.
O5 O 0.33850 0.14930 0.92430 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
Co1 0.0 2.86(3) 0.0 mx,my,mz 2.86(3) ? ?

