#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/31/2024 

data_5yOhtAoR
_audit_creation_date            2024-12-31
_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                    "Tb1 Fe1 W1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        36
_citation_page_first            8458
_citation_page_last             8465
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1021/acs.chemmater.4c01592

loop_
_citation_author_name
"Premakumar Yanda"
"Arijit Sinha"
"Umesh V. Waghmare"
"Emmanuelle Suard"
"Juan Rodriguez-Carvajal,
"Sundaresan Athinarayanan"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     2.4
_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 . primary 12 .

_exptl_crystal_magnetic_properties_details
;
NPD
Fe spins order at 15K and Tb spins at 2.4K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
The model taken from the mcif file in the supplemental material includes a significant structural monoclinic displacive distortion with respect to the Pna2_1 parent structure, which follows the irrep GM4 of the parent Pna2_1 space group.
The moments of the two split Fe and Tb sites were constrained to have equal magnitudes. 
;

_parent_space_group.name_H-M_alt  'P n a 2_1'
_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  'a,b,c;0,-1/4,0'
_space_group_magn.transform_BNS_Pp_abc  'c,-b,a;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                 10.96554(15)
_cell_length_b                 10.41915(15)
_cell_length_c                 14.71821(20)
_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,z,+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+1/2,+1 
3 x,y+1/2,z,-1 
4 x,y,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb1_1 Tb 0.04252 0.60343(18) 0.75000 1
Tb1_2 Tb 0.95748 0.64657(18) 0.00000 1
Fe1_1 Fe 0.1382(2) 0.8579(3) 0.6227(5) 1
Fe1_2 Fe 0.8618(2) 0.8921(3) 0.8727(5) 1
W1_1 W 0.3538(4) 0.6015(5) 0.6299(8) 1
W1_2 W 0.6462(4) 0.6485(5) 0.8799(8) 1
O1_1 O 0.9706(5) 0.7592(5) 0.6475(6) 1
O1_2 O 0.0294(5) 0.9908(5) 0.8975(6) 1
O2_1 O 0.5296(11) 0.5023(5) 0.6067(6) 1
O2_2 O 0.4840(11) 0.7477(5) 0.8567(6) 1
O3_1 O 0.2090(18) 0.6821(4) 0.6584(6) 1
O3_2 O 0.7852(18) 0.5679(4) 0.9084(6) 1
O4_1 O 0.2947(18) 0.9405(4) 0.5936(6) 1
O4_2 O 0.7096(18) 0.8095(4) 0.8436(6) 1
O5_1 O 0.1434(2) 0.9052(2) 0.7539(6) 1
O5_2 O 0.8566(2) 0.8448(2) 0.0039(6) 1
O6_1 O 0.1148(13) 0.7902(2) 0.4987(7) 1
O6_2 O 0.8754(13) 0.9598(2) 0.7487(7) 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
Tb1_1 2.85(16) -6.87(20) 2.88(13) mx,my,mz 8.0(2) ? ?
Tb1_2 -0.16(14) 7.6(2) -2.32(11) mx,my,mz  8.0(2) ? ?
Fe1_1 -3.57(20) -2.53(15) -0.17(20) mx,my,mz 4.4(2) ? ?
Fe1_2 4.1(2) 1.45(11) -0.02(14) mx,my,mz 4.4(2) ? ?

