#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 17/10/2020


data_5yOhtAoR
_audit_creation_date            2020-10-17
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        4
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            084403
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevMaterials.4.084403

loop_
_citation_author_name
"L. Ding"
"M. Lee"
"E.S. Choi"
"J. Zhang"
"Y. Wu"
"R. Sinclair"
"B.C. Chakoumakos"
"Y. Chai"
"H. Zhou"
"H. Cao"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  97
_experiment_temperature  5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3-  2  2  special  primary  4  .
mGM1-  1  1    .      secondary 2  no

_exptl_crystal_magnetic_properties_details
;
NSD
Position structure from a measurement at 120K
A structural phase transition to a monoclinic phase, with space group C2/c for the atomic positions, takes place at 70K, below T_N. This monoclinic structural distortion is not included in the present model, which is described taking as reference the trigonal paramagnetic structure.
Linear magnetoelectric
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction as primary
A secondary irrep component is possible. It corresponds to the symmetry-allowed but null mz components at both Fe sites.
;

_parent_space_group.name_H-M_alt  'P -3 c 1'
_parent_space_group.IT_number                       165
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

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



_space_group_magn.number_BNS  15.88
_space_group_magn.name_BNS  "C 2/c'"
_cell_length_a             5.2118
_cell_length_b             5.2118
_cell_length_c             14.2037
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_cell_angle_gamma          120.00

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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nb1 Nb 0.00000 0.00000 0.14266
Fe2 Fe 0.33333 0.66667 0.19330
Fe1 Fe 0.33333 0.66667 0.98600
O1_1 O 0.66090 0.97630 0.08520
O1_2 O  0.02370 0.68460 0.08520
O1_3 O  0.31540 0.33910 0.08520
O2_1 O 0.28530 0.00000 0.25000
O2_2 O  0.00000 0.28530 0.25000

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
Fe2 -4.06 -1.85 0.00000 mx,my,mz 3.52(4)
Fe1 -4.06 -1.85 0.00000 mx,my,mz 3.52



