#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/18/2023

data_5yOhtAoR
_audit_creation_date            2023-10-18
_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                    "Ni2 Te3 O8"
_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            075113
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevB.108.075113

loop_
_citation_author_name
"A. Tiwari"
"D. C. Kakarla"
"B. Poojitha"
"P. Sahoo"
"H. L. Liu"
"A. Dixit"
"C. W. Wang"
"T. W. Yen"
"M.-J. Hsieh"
"J.-Y. Lin"
"J. Krishnamurthy"
"Y. C. Lai"
"H. Chou"
"T. W. Kuo"
"A. Pal"
"H. D. Yang"

_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     35
_experiment_temperature     3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY2+ 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
FullProf refinement
The reported modulus of the Ni moment is inconsistent with the reported moment components. Also the expression stated for the calculation of this modulus is inconsistent with the oblique monoclinic unit cell. The moment components have been assumed correct.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'C 2/c'
_parent_space_group.IT_number                       15
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  14.84
_space_group_magn.name_BNS  "P_C 2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 12.37100
_cell_length_b                 5.19220
_cell_length_c                 11.46880
_cell_angle_alpha              90.00
_cell_angle_beta               98.72
_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+1/2,y+1/2,-z+1/2,+1 
3 -x,-y,-z,+1 
4 x+1/2,-y+1/2,z+1/2,+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 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni1 Ni 0.26548 0.32102 0.14358 1
Te1 Te 0.00000 0.17815 0.25000 1
Te2 Te 0.36536 0.31710 0.44290 1
O1 O 0.41938 0.44782 0.14580 1
O2 O 0.38831 0.64814 0.36785 1
O3 O 0.29974 0.15246 0.30106 1
O4 O 0.23364 0.49329 0.47361 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
Ni1 -1.70 -0.58 -0.90 mx,my,mz 1.89 ? ?

