#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/23/2025
# From a file submitted by F. Orlandi

data_5yOhtAoR
_audit_creation_date            2025-01-23
_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 Lu1 O6 W1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        108
_citation_page_first            .
_citation_page_last             .
_citation_article_id            014435
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevB.108.014435

loop_
_citation_author_name
"S. Mishra"
"P. Yanda"
"F. Orlandi"
"P. Manuel"
"H.-J. Koo"
"M.-H. Whangbo"
"A. Sundaresan"


_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_position_structure         .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     11.8
_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 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from refinement at 1.5K using the parent space group
The structure is described in the standard setting of the MSG, with axes interchanged and origin shifted with respect to the standard parent Pna2_1 setting.
Strongly Non-collinear magnetic structure.
The magnetic transition split the Fe orbit in two indipendent sites.
The magnetic order parameter induces a ferroelectric distortion with polarization along the a axis as secondary order parameter. The latter transform as the GM4 irrep of the parent Pna21 space group.
The paramagnetic structure is polar but only pyroelectric.
;

_active_magnetic_irreps_details
;
1k magnetic struture
k-maximal magnetic symmetry
2-dim irrep along a special direction
magnetically induced ferroelectricity along the a axis 
;

_parent_space_group.name_H-M_alt  'P n a 21'
_parent_space_group.IT_number                       33
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  9.41
_space_group_magn.name_BNS  "C_a c"
_space_group_magn.point_group_name  "m.1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 14.61020(19)
_cell_length_b                 10.19989(14)
_cell_length_c                 10.95442(15)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

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 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z,-1 
3 x+1/2,y+1/2,z,+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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Lu_1 Lu  0.7549(14) 0.3961(8)   0.0435(12) Uiso 0.0098(5) 1
Lu_2 Lu  0.0049(15) 0.3539(7)  -0.0435(11) Uiso 0.0098(5) 1
Fe1_1 Fe 0.6211(14) 0.1411(4)   0.1373(11) Uiso 0.0073(6) 1
Fe1_2 Fe 0.8711(14) 0.1089(5)   0.8627(11) Uiso 0.0073(6) 1
W1_1 W   0.6288(16) 0.4024(10)  0.3525(14) Uiso 0.0011(8) 1
W1_2 W   0.8788(15) 0.3476(11)  0.6475(15) Uiso 0.0011(8) 1
O1_1 O   0.6465(15) 0.2401(11) -0.0266(14) Uiso 0.0106(4) 1
O1_2 O   0.8965(14) 0.0099(9)   0.0266(12) Uiso 0.0106(4) 1
O2_1 O   0.6005(16) 0.0032(10)  0.5247(14) Uiso 0.0106(4) 1
O2_2 O   0.8505(16) 0.2468(10)  0.4753(13) Uiso 0.0106(4) 1
O3_1 O   0.6599(15) 0.3207(9)   0.2133(12) Uiso 0.0106(4) 1
O3_2 O  -0.0901(15) 0.4293(7)   0.7867(12) Uiso 0.0106(4) 1
O4_1 O   0.5906(14) 0.06445(9)  0.2935(13) Uiso 0.0106(4) 1
O4_2 O   0.8406(14) 0.1856(10)  0.7065(13) Uiso 0.0106(4) 1
O5_1 O   0.7532(17) 0.0906(10)  0.1433(13) Uiso 0.0106(4) 1
O5_2 O   0.0032(15) 0.1594(8)   0.8567(12) Uiso 0.0106(4) 1
O6_1 O   0.4974(16) 0.2193(7)   0.1167(12) Uiso 0.0106(4) 1
O6_2 O   0.7474(15) 0.0306(8)   0.8833(13) Uiso 0.0106(4) 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_1 -1.59(6) 0.0 3.06(3)  mx,my,mz 3.44(6) ? ?
Fe1_2 -0.82(8) 3.03(2) 1.40(7) mx,my,mz 3.44(10) ? ?

