#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/09/2019 02:09:54
# icsd_258424_200K.cif

data_5yOhtAoR
_audit_creation_date            2019-09-06
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        29
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            145801
_citation_year                  2017
_citation_DOI                   10.1088/1361-648X/aa5708

loop_
_citation_author_name
"Y-C Lai"
"C-H Du"
"C-H Lai"
"Y-H Liang"
"C-W Wang"
"K.C. Rule"
"H-C Wu"
"H-D Yang"
"W-T Chen"
"G.J. Shu"

_atomic_positions_source_database_code_ICSD  258424
_atomic_positions_source_other               .

_transition_temperature  475
_experiment_temperature  200

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA5-  2  2  special  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NSD and NPD
Transition temperature differs significantly from other publications.
Probably the direction of the spins on the basal ab plane could not be determined and its direction within the plane was chosen arbitrarily.
The system transforms into an incommensurate phase below 175K. The transition temperature for this second phase also differs considerably from those reported by others.
In contrast with other publications, this study reports absence of ferroelectricity in this incommensurate phase.
A very different model with parent space group P4mm and oblique spins for both Fe and Cu, with two primary irreps involved, was proposed in 2015 (Phys. Rev. B 91, 064408 (2015)) This 2015 model is similar to the one published in 1998 (see #1.283 and #1.282), except for the lower polar symmetry of the underlying positional structure. It could not be introduced in this database because of the incompleteness of the information and some inconsistencies on the proposed P4mm positional structure.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible)
2-dim irrep active
;

_parent_space_group.name_H-M_alt  'P 4/m m m'
_parent_space_group.IT_number                       123
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'b,-a,c;3/4,0,1/4'



_space_group_magn.number_BNS  69.526
_space_group_magn.name_BNS  "F_S  m  m  m"
_cell_length_a             7.73960
_cell_length_b             7.73960
_cell_length_c             15.29220
_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,-z+1/2,+1 
3 x,-y,-z+1/2,+1 
4 -x+1/2,-y,z,+1 
5 -x+1/2,-y,-z+1/2,+1 
6 x,-y,z,+1 
7 -x+1/2,y,z,+1 
8 x,y,-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+1/2,y,z+1/2,+1 
4 x+1/2,y+1/2,z,+1 
5 x,y,z+1/2,-1 
6 x,y+1/2,z,-1 
7 x+1/2,y,z,-1 
8 x+1/2,y+1/2,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y1 Y 0.00000 0.00000 0.25000 1.
Ba1 Ba 0.00000 0.00000 0.00000 1.
Cu1 Cu 0.25000 0.25000 0.14155 0.5
Fe1 Fe 0.25000 0.25000 0.12820 0.5
O1 O 0.25000 0.25000 0.00000 1.
O2_1 O 0.00000 0.25000 0.18070 1.
O2_2 O  0.25000 0.00000 0.18070 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
Cu1 0.964(3) 0.00000 0.00000 mx,0,0
Fe1 2.775(4) 0.00000 0.00000 mx,0,0

