#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/29/2024

data_5yOhtAoR
_audit_creation_date            2024-12-29
_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 Ni2 W2 O9"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        109
_citation_page_first            .
_citation_page_last             .
_citation_article_id            054105
_citation_year                  2024
_citation_DOI                   10.1103/PhysRevB.109.054105

loop_
_citation_author_name
"Simon Redor"
"Maxim Avdeev"
"David Hrabovsky"
"Jean-Marie Tarascon"
"Gwenaelle Rousse"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    15
_temperature_cell_parameters            3.5

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     8
_experiment_temperature     3.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1- 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

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

_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  60.425
_space_group_magn.name_BNS  "P b' c' n'"
_space_group_magn.point_group_name  "m'm'm'"
_space_group_magn.point_group_number  "8.5.28"
_cell_length_a                 8.68486(18)
_cell_length_b                 5.05677(10)
_cell_length_c                 14.3133(3)
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

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 
3 -x,y,-z+1/2,+1 
4 -x+1/2,-y+1/2,z+1/2,+1 
5 -x,-y,-z,-1 
6 -x+1/2,y+1/2,z,-1 
7 x,-y,z+1/2,-1 
8 x+1/2,y+1/2,-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 0.52450 0.00397 0.64489 1
Ni1 Ni 0.6642(6) 0.5091(14) 0.8136(2) 1
O1 O 0.50000 0.28622 0.75000 1
O2 O 0.50499 0.67724 0.90756 1
O3 O 0.64784 0.85224 0.74746 1
O4 O 0.84146 0.66429 0.89751 1
O5 O 0.34221 0.15590 0.92766 1
Li1 Li 0.33096 0.45705 0.49140 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
Ni1 0.0 0.51(6) 1.49(5) mx,my,mz 1.58(5) ? ?

