# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 19/03/2016 18:12:01
# icsd_247807.cif

data_5yOhtAoR
_audit_creation_date            2016-03-19
_audit_creation_method          "Bilbao Crystallographic Server"

_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."


_atomic_positions_source_database_code_ICSD  247807
_atomic_positions_source_other               .

_Neel_temperature         12
_magn_diffrn_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                       'P 4_2/m n m '
_parent_space_group.IT_number                       136
_parent_space_group.transform_to_standard_Pp_abc    'a,b,c;0,0,0'

loop_
_magnetic_propagation_vector_seq_id
_magnetic_propagation_vector_kxkykz
k1 '1/4,-1/4,1/2'

_magnetic_space_group.standard_setting              'no'
_magnetic_space_group.transform_from_parent_Pp_abc  '4a,4b,2c;0,0,0'
_magnetic_space_group.transform_to_standard_Pp_abc  '1/4a-1/4b-1/2c,1/4a+1/4b,c;0,1/8,0'

loop_
_magnetic_atom_site_moment_symmetry_constraints_label
_atom_site_magnetic_moment_symmetry_constraints_mxmymz
Ni1_1 mx,-mx,mz
Ni1_2 mx,-mx,mz


_space_group.magn_number_BNS 14.82
_space_group.magn_name_BNS "P_c 2_1/c"
_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_id
_space_group_symop.magn_operation_xyz
_space_group_symop.magn_operation_mxmymz
1 x,y,z,+1 mx,my,mz
2 y,x+1/4,-z+1/2,+1 my,mx,-mz
3 -x,-y+1/4,-z,+1 mx,my,mz
4 -y+1/4,-x+1/4,z+1/2,+1 my,mx,-mz

loop_
_space_group_symop.magn_centering_id
_space_group_symop.magn_centering_xyz
_space_group_symop.magn_centering_mxmymz
1 x,y,z,+1 mx,my,mz
2 x,y+1/2,z+1/2,+1 mx,my,mz
3 x+1/4,y+1/4,z,+1 mx,my,mz
4 x+1/4,y+3/4,z+1/2,+1 mx,my,mz
5 x+1/2,y,z+1/2,+1 mx,my,mz
6 x+1/2,y+1/2,z,+1 mx,my,mz
7 x+3/4,y+1/4,z+1/2,+1 mx,my,mz
8 x+3/4,y+3/4,z,+1 mx,my,mz
9 x,y,z+1/2,-1 -mx,-my,-mz
10 x,y+1/2,z,-1 -mx,-my,-mz
11 x+1/4,y+1/4,z+1/2,-1 -mx,-my,-mz
12 x+1/4,y+3/4,z,-1 -mx,-my,-mz
13 x+1/2,y,z,-1 -mx,-my,-mz
14 x+1/2,y+1/2,z+1/2,-1 -mx,-my,-mz
15 x+3/4,y+1/4,z,-1 -mx,-my,-mz
16 x+3/4,y+3/4,z+1/2,-1 -mx,-my,-mz

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1_1 Ni  0.00000 0.00000 0.00000 
Ni1_2 Ni  0.12500 0.12500 0.25000
Ta1_1 Ta  0.00000 0.00000 0.16600 
Ta1_2 Ta  0.12500 0.12500 0.41600 
Ta1_3 Ta  0.12500 0.12500 0.08400 
Ta1_4 Ta  0.00000 0.00000 0.83400 
O1_1 O  0.07675 0.07675 0.00000 
O1_2 O  0.04825 0.20175 0.25000 
O1_3 O  0.20175 0.04825 0.25000 
O2_1 O  0.07425 0.07425 0.16350 
O2_2 O  0.05075 0.19925 0.41350 
O2_3 O  0.19925 0.05075 0.41350 
O2_4 O  0.05075 0.19925 0.08650 
O2_5 O  0.19925 0.05075 0.08650 
O2_6 O  0.07425 0.07425 0.83650  


loop_
_atom_site_moment_label
_atom_site_moment_crystalaxis_x
_atom_site_moment_crystalaxis_y
_atom_site_moment_crystalaxis_z
Ni1_1 1.365 -1.365 0.00000
Ni1_2 -1.365 1.365 0.00000

