#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/15/2025

data_5yOhtAoR
_audit_creation_date            2025-04-15
_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                    "Na2 Co2 Te1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Acta Cryst. B"
_citation_journal_volume        81
_citation_page_first            11
_citation_page_last             27
_citation_article_id            .
_citation_year                  2025
_citation_DOI                   10.1107/S2052520624009831

loop_
_citation_author_name
"V. O Garlea"
"C. Sarkis"

_temperature_position_structure         .
_temperature_atom_positions             50
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            4

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     25
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM2 3 1 special-2 primary 4 .
mGM2 1 1 . secondary 2 yes

_exptl_crystal_magnetic_properties_details
;
3k structure is simulated from prevous PND data, based on reported behaviour in aplied magnetic field and spin-waves spectra
Positional structure, except unit cell parameters, from a determination at 50K
The partial occupation of the Na sites implies a deviation of the nominal composition, with some excess of Na.
;

_active_magnetic_irreps_details
;
3k magnetic structure
k-maximal magnetic symmetry
3-dim primary irrep with 1-dim small irrep
A symmetry-allowed secondary 1-dim irrep with k=0 is also present in the spin arrangement
;

_parent_space_group.name_H-M_alt  'P 6_3 2 2'
_parent_space_group.IT_number                       182
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 0]
k2 [0 1/2 0]
k3 [1/2 1/2 0]

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


_space_group_magn.number_BNS  182.183
_space_group_magn.name_BNS  "P 6_3 2' 2'"
_space_group_magn.point_group_name  "62'2'"
_space_group_magn.point_group_number  "24.4.90"
_cell_length_a                 10.5174
_cell_length_b                 10.5174
_cell_length_c                 11.1699
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              120.000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 x-y,x+1/2,z+1/2,+1 
3 -y+1/2,x-y+1/2,z,+1 
4 -x,-y,z+1/2,+1 
5 -x+y,-x+1/2,z,+1 
6 y+1/2,-x+y+1/2,z+1/2,+1 
7 x-y,-y,-z,-1 
8 y+1/2,x+1/2,-z,-1 
9 -x,-x+y+1/2,-z,-1 
10 x,x-y+1/2,-z+1/2,-1 
11 -x+y,y,-z+1/2,-1 
12 -y+1/2,-x+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
Te1_1 Te 0.16667 0.33333 0.25000 1.00000
Te1_2 Te 0.33333 0.16667 0.75000 1.00000
Co1_1 Co 0.00000 0.00000 0.25000 1.00000
Co1_2 Co 0.50000 0.00000 0.25000 1.00000
Co2_1 Co 0.33333 0.16667 0.25000 1.00000
Co2_2 Co 0.16667 0.33333 0.75000 1.00000
O1_1 O 0.32455 0.48875 0.34540 1.00000
O1_2 O 0.51125 0.83580 0.34540 1.00000
O1_3 O 0.16420 0.67545 0.34540 1.00000
O1_4 O 0.82455 0.48875 0.34540 1.00000
Na1_1 Na 0.21500 0.29700 0.92300 0.09300
Na1_2 Na 0.70300 0.91800 0.92300 0.09300
Na1_3 Na 0.08200 0.78500 0.92300 0.09300
Na1_4 Na 0.71500 0.29700 0.92300 0.09300
Na2_1 Na 0.00000 0.00000 0.00000 0.36999
Na2_2 Na 0.50000 0.00000 0.00000 0.36995
Na3_1 Na 0.34950 0.03325 0.99790 0.25799
Na3_2 Na 0.96675 0.31625 0.99790 0.25799
Na3_3 Na 0.68375 0.65050 0.99790 0.25799
Na3_4 Na 0.84950 0.03325 0.99790 0.25799

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
Co1_1 2.312(4) 0.0 -0.5 mx,0,mz 2.37 ? ?
Co1_2 0.0 0.0 0.5 0,0,mz 0.5 ? ?
Co2_1 2.312(4) 2.312(4) 0.5 mx,mx,mz 2.37 ? ?
Co2_2 0.0 0.0 -0.5 0,0,mz 0.5 ? ?

