#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:18:30
# Database entry: 1.172 NiTa2O6
# Cif-like file for the case 1.172


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'Ni Ta2 O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of Magnetism and Magnetic Materials"
_citation_journal_volume        184
_citation_page_first            111
_citation_page_last             115
_citation_article_id            .
_citation_year                  1998
_citation_DOI                   10.1016/S0304-8853(97)01122-0

loop_
_citation_author_name
"H. Ehrenberg"
"G. Wltschek"
"J. Rodriguez-Carvajal"
"T. Vogt"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     10.55
_experiment_temperature     1.5

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
Positional structure from a 50K measurement
Another model has been reported in 2014 (see entry #1.112), which apparently has a different MSSG, and therefore is essentially different, although the active irreps are the same.
The propagation vector has been changed here to the equivalent (1/4,1/4,1/2), instead of (1/4,-1/4,1/2) to make it consistent with the figures in the article. The model has been extracted from these figures.
;

_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.
If insulator, magnetically induced ferroelectricity along c is to be expected (type II multiferroic)
;

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


_space_group_magn.number_BNS  41.217
_space_group_magn.name_BNS  "A_b  b  a  2"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 6.67780
_cell_length_b                 13.35560
_cell_length_c                 18.30000
_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 -x+1/2,-y+1/4,z,+1
3 -x,y,z+1/2,+1
4 x+1/2,-y+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,y,z+1/2,-1
4 x,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_1 Ni 0.00000 0.00000 0.00000 1
Ni1_2 Ni 0.00000 0.25000 0.25000 1
Ta1_1 Ta 0.00000 0.00000 0.16580 1
Ta1_2 Ta 0.00000 0.25000 0.41580 1
Ta1_3 Ta 0.00000 0.25000 0.08420 1
Ta1_4 Ta 0.00000 0.00000 0.83420 1
O1_1 O 0.00000 0.15350 0.00000 1
O1_2 O 0.00000 0.84650 0.00000 1
O1_3 O 0.69300 0.25000 0.25000 1
O2_1 O 0.00000 0.14850 0.16350 1
O2_2 O 0.00000 0.85150 0.16350 1
O2_3 O 0.70300 0.25000 0.41350 1
O2_4 O 0.70300 0.25000 0.08650 1
O2_5 O 0.00000 0.14850 0.83650 1
O2_6 O 0.00000 0.85150 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
Ni1_1 0.0 -1.6(1) 0.0 0,my,mz
Ni1_2 0.0 1.6 0.0 0,my,mz

