#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/19/2023

data_5yOhtAoR
_audit_creation_date            2023-02-19
_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                    "Sb1 Tb1 Te1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        61
_citation_page_first            11399
_citation_page_last             11409
_citation_article_id            .
_citation_year                  2022
_citation_DOI                   10.1021/acs.inorgchem.2c01711

loop_
_citation_author_name
"I. Plokhikh"
"V. Pomjakushin"
"D. J. Gawryluk"
"O. Zaharko"
"E. Pomjakushina"

_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     5.3
_experiment_temperature     1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mW2W4 8 4 special-2 primary 8 .
mW1W3 8 4 special-2 primary? 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard parent setting P4/nmm (origin choice 1)
This structure coexists below 4.3K with another 2k phase according to propagation vectors (1/2,0,0),(0,1/2,0). Above 5.3K, up to 6.4K, a couple of incommensurate structures are reported.
The structure is described in the standard setting of the MSG (transformation (2a-2b,2a+2b,-a+b+2c;1/4,1/4,1/2) from the tetragonal parent basis.
;

_active_magnetic_irreps_details
;
2k magnetic structure
Two physically irreducible irreps are involved with comparable weights along a special direction given by the special way the components associated with the two k-vectors of the star are combined. Both have the relevant MSG as epikernel and can be considered primary
;

_parent_space_group.name_H-M_alt  'P 4/n m m'
_parent_space_group.IT_number                       129
_parent_space_group.transform_Pp_abc  'a,b,c;1/4,-1/4,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/4]
k2 [0 1/2 1/4]

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


_space_group_magn.number_BNS  5.17
_space_group_magn.name_BNS  "C_a 2"
_space_group_magn.point_group_name  "21'"
_space_group_magn.point_group_number  3.2.7
_cell_length_a                 11.98451(17)
_cell_length_b                 11.98451(17)
_cell_length_c                 19.3291(4)
_cell_angle_alpha              90
_cell_angle_beta               108.0559
_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 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,z,+1 
3 x,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_occupancy
Tb1_1 Tb 0.56863 0 0.38725 1
Tb1_2 Tb 0.56863 0.25 0.88725 1
Tb1_3 Tb 0.81863 0 0.88725 1
Tb1_4 Tb 0.81863 0.25 0.38725 1
Te1_1 Te 0.40635 0 0.0627 1
Te1_2 Te 0.40635 0.25 0.5627 1
Te1_3 Te 0.65635 0 0.5627 1
Te1_4 Te 0.65635 0.25 0.0627 1
Sb1_1 Sb 0.375 0.125 0.25 1
Sb1_2 Sb 0.375 0.375 0.75 1
Sb1_3 Sb 0.625 0.125 0.25 1
Sb1_4 Sb 0.625 0.375 0.75 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 -4.10(4) 3.11(6) 1.74(6) 5.8(1) ? ? ?
Tb1_2 3.27(16) 1.5(2) 5.70(6) 5.8(1) ? ? ?
Tb1_3 -1.86(13) -3.55(10) 3.70(8) 5.8(1) ? ? ?
Tb1_4 2.05(15) 5.04(6) -1.55(18) 5.8(1) ? ? ?

