# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 15/02/2018 13:00:36
# 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  35
_experiment_temperature  ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1+  1  1  .  primary  3  .

_exptl_crystal_magnetic_properties_details
;
NPD
Below 17K the Ni spins become also ordered with a second propagation vector (0 1/2 1/2) yielding a 2k magnetic structure (see entry #2.18).
;

_active_magnetic_irreps_details
;
k-maximal magnetic symmetry (4 possible)
1-dim single irrep active
parent space in non-standard setting: P21/n
k vector in P21/c setting: (1/2,0,0)
irrep label used here is for the standard setting of the parent space group
;

_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]

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



_space_group_magn.number_BNS  14.80
_space_group_magn.name_BNS  "P_a  2_1/c"
_cell_length_a             9.98170
_cell_length_b             5.35270
_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+1/4,y+1/2,-z+1/4,+1
3 -x,-y,-z,+1
4 x+1/4,-y+1/2,z+1/4,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y,z+1/2,+1
3 x+1/2,y,z,-1
4 x,y,z+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.25000 0.00000 0.25000
Ni1 Ni 0.25000 0.00000 0.00000
Sc1 Sc 0.48650 0.07700 0.12700
O1 O 0.18300 0.93800 0.12900
O2 O 0.09600 0.18400 0.28150
O3 O 0.33700 0.30000 0.21300

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 1.17000 0.00000 1.19000 mx,my,mz
Ni1 0.00000 0.00000 0.00000 0,0,0


