#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/30/2024
# updated format

data_5yOhtAoR
_audit_creation_date            2024-06-30
_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                    "Ni1 Ta2 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        89
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            014423
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevB.89.014423

loop_
_citation_author_name
"Law, J.M."
"H.-J. Koo"
"M.-H. Whangbo"
"E. Brucher"
"V. Pomjakushin"
"R. K. Kremer"


_temperature_position_structure         ?
_temperature_atom_positions             ?
_temperature_non-magn_atom_positions    ?
_temperature_cell_parameters            ?

_atomic_positions_source_database_code_ICSD   247807
_atomic_positions_source_other               .

_transition_temperature     12
_experiment_temperature     2.00(1)

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mS2 4 1 special primary 2 .
MS4 4 1 special primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
spin modulus: 1.93(5)
The spin components include non significant digits in order to give the reported spin modulus.
Another model was reported previously in J. Magn. Magn. Mat. 184 (1998) 111-115 (see entry #1.172). Apparently, this earlier model is essentially different from this one, as it has a different non-centrosymmetric MSSG, although the active irreps are the same. The model was extracted from the figure provided in the article, but it was sufficient to detect a different non-equivalent spin arrangement.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two different primary irreps active. Each consecutive spin layer arrangement along the z axis corresponds to a different primary irrep.
2-dim extended small irrep.
;

_parent_space_group.name_H-M_alt  'P 4_2/m n m'
_parent_space_group.IT_number                       136
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '4a,4b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/4a-1/4b-1/2c,1/4a+1/4b,c;0,1/8,0'


_space_group_magn.number_BNS  14.82
_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                 18.86720
_cell_length_b                 18.86720
_cell_length_c                 18.24760
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 y,x+1/4,-z+1/2,+1 
3 -x,-y+1/4,-z,+1 
4 -y+1/4,-x+1/4,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+1/2,+1 
3 x+1/4,y+1/4,z,+1 
4 x+1/4,y+3/4,z+1/2,+1 
5 x+1/2,y,z+1/2,+1 
6 x+1/2,y+1/2,z,+1 
7 x+3/4,y+1/4,z+1/2,+1 
8 x+3/4,y+3/4,z,+1 
9 x,y,z+1/2,-1 
10 x,y+1/2,z,-1 
11 x+1/4,y+1/4,z+1/2,-1 
12 x+1/4,y+3/4,z,-1 
13 x+1/2,y,z,-1 
14 x+1/2,y+1/2,z+1/2,-1 
15 x+3/4,y+1/4,z,-1 
16 x+3/4,y+3/4,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
Ni1_1 Ni 0.00000 0.00000 0.00000 1
Ni1_2 Ni 0.12500 0.12500 0.25000 1
Ta1_1 Ta 0.00000 0.00000 0.16600 1
Ta1_2 Ta 0.12500 0.12500 0.41600 1
Ta1_3 Ta 0.12500 0.12500 0.08400 1
Ta1_4 Ta 0.00000 0.00000 0.83400 1
O1_1 O 0.07675 0.07675 0.00000 1
O1_2 O 0.04825 0.20175 0.25000 1
O1_3 O 0.20175 0.04825 0.25000 1
O2_1 O 0.07425 0.07425 0.16350 1
O2_2 O 0.05075 0.19925 0.41350 1
O2_3 O 0.19925 0.05075 0.41350 1
O2_4 O 0.05075 0.19925 0.08650 1
O2_5 O 0.19925 0.05075 0.08650 1
O2_6 O 0.07425 0.07425 0.83650 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 1.365 -1.365 0.0 mx,-mx,mz 1.93(5) ? ?
Ni1_2 -1.365 1.365 0.0 mx,-mx,mz 1.93(5) ? ?

