##CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 15/02/2018 15:41:06
# icsd_251833_1.5K.cif

data_5yOhtAoR
_audit_creation_date            2018-02-15
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorganic Chenistry"
_citation_journal_volume        54
_citation_page_first            8012
_citation_page_last             8021
_citation_article_id            ?
_citation_year                  2015
_citation_DOI                   10.1021/acs.inorgchem.5b01195

loop_
_citation_author_name
"W. Yi"
"A.J. Princep"
"Y. Guo"
"R.D. Johnson"
"D. Khalyavin"
"P. Manuel"
"A. Senyshyn"
"I.A. Presniakov"
"A.V. Sobolev"
"Y. Matsushita"
"M. Tanaka"
"A.A. Belik"
"A.T. Boothroyd"




_atomic_positions_source_database_code_ICSD  251833
_atomic_positions_source_other               .

_transition_temperature  17
_experiment_temperature  1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1+ 1  1  .  primary  3  .
mD1+D2+ 2  2 general primary 6  .
mY2+ 1  1  .  secondary 3  no

_exptl_crystal_magnetic_properties_details
;
NPD
Above 17K the Ni spins become disordered and the Mn spin are arranged according to the propagation vector (1/2 0 1/2) yielding a 1k magnetic structure (see entry #1.199).
;

_active_magnetic_irreps_details
;
2k magnetic structure
k- maximal magnetic symmetry (4 possible)
the mY1+ irrep for the propagation vector (1/2 0 1/2) applies to the Mn spin arrangement, while the mE1+E2+ irrep involves only the Ni spins (this irrep is not possible for the Mn spins).
A secondary irrep mY2+ spin mode is allowed for the Mn spins, associated with the splitting of the Mn site, and it is absent.
The structure is essentially collinear
Parent space in non-standard setting: P21/n
k vectors in P21/c setting: (1/2,0,0) and (0 1/2 1/2)
Irrep labels used here is for the standard setting of the parent space group
Although a dielectric anomaly is observed at the transition to this structure, the structure is non-polar.
;

_parent_space_group.name_H-M_alt  'P  2_1/c'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,a+c;0,0,0'

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

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



_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S  -1"
_cell_length_a             9.98170
_cell_length_b             10.70540
_cell_length_c             14.68240
_cell_angle_alpha          90.00
_cell_angle_beta           90.87
_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,-y,-z,+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+1/2,+1
3 x,y,z+1/2,-1
4 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
Mn1_1 Mn 0.25000 0.00000 0.25000
Mn1_2 Mn  0.00000 0.25000 0.00000
Ni1_1 Ni 0.25000 0.00000 0.00000
Ni1_2 Ni  0.00000 0.25000 0.25000
Sc1_1 Sc 0.48650 0.03850 0.12700
Sc1_2 Sc  0.76350 0.28850 0.12300
Sc1_3 Sc  0.48650 0.53850 0.12700
Sc1_4 Sc  0.76350 0.78850 0.12300
O1_1 O 0.18300 0.46900 0.12900
O1_2 O  0.06700 0.71900 0.12100
O1_3 O  0.18300 0.96900 0.12900
O1_4 O  0.06700 0.21900 0.12100
O2_1 O 0.09600 0.09200 0.28150
O2_2 O  0.15400 0.34200 0.96850
O2_3 O  0.09600 0.59200 0.28150
O2_4 O  0.15400 0.84200 0.96850
O3_1 O 0.33700 0.15000 0.21300
O3_2 O  0.91300 0.40000 0.03700
O3_3 O  0.33700 0.65000 0.21300
O3_4 O  0.91300 0.90000 0.03700

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Mn1_1 1.17(18) -0.01(1) 1.19(23) mx,my,mz
Mn1_2 -1.17 -0.01 -1.19 mx,my,mz
Ni1_1 -1.03(42) 0.0 -1.09(27) mx,my,mz
Ni1_2 -1.03 0.00 -1.09 mx,my,mz


