#\#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                    "Li2 Fe1 Si1 O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        111
_citation_page_first            .
_citation_page_last             .
_citation_article_id            024414
_citation_year                  2025
_citation_DOI                   10.1103/PhysRevB.111.024414

loop_
_citation_author_name
"W. Hergett"
"N. Bouldi"
"M. Jonak"
"C. Neef"
"C. Ritter"
"3 M. Abdel-Hafiez"
"F. Seewald"
"H.-H. Klauss"
"M. W. Haverkort"
"R. Klingeler"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     17
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT1 2 2 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at room temperature
Non-standard parent space group setting Pmnb
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
;

_parent_space_group.name_H-M_alt  'P m n b'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  '-b,a,c;0,0,0'

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

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


_space_group_magn.number_BNS  14.80
_space_group_magn.name_BNS  "P_a 2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 12.55670
_cell_length_b                 10.62900
_cell_length_c                 10.06200
_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+1/4,y+1/2,-z+1/4,+1 
3 -x,-y,-z,+1 
4 x+1/4,-y+1/2,z+1/4,+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+1/2,+1 
3 x,y,z+1/2,-1 
4 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
Li1_1 Li 0.24737 0.33132 0.14638 1
Li1_2 Li 0.75263 0.16868 0.39638 1
Fe1 Fe 0.12500 0.08149 0.10025 1
Si1 Si 0.12500 0.91608 0.34671 1
O1 O 0.12500 0.06359 0.39150 1
O2 O 0.12500 0.90959 0.18439 1
O3_1 O 0.23096 0.34388 0.34713 1
O3_2 O 0.76904 0.15612 0.59713 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 -2.50(2) 0.0 0.0 mx,my,mz 2.50(2) ? ?

