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

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"
"F.-C. Chou"





_atomic_positions_source_database_code_ICSD  258425
_atomic_positions_source_other               .

_transition_temperature     175
_experiment_temperature     3.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mV5 4 5 special primary 4 .

_exptl_crystal_magnetic_properties_details
;
NSD and NPD
Transition temperature differs significantly from other publications.
Between 475K and 175K a commensurate phase with k=(1/2 1/2 1/2) is reported (see #1.285). Both transition temperatures differ considerably from those reported by others.
In contrast with other publications, this study reports the 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)) It could not be introduced in this database because of the incompleteness of the information and some inconsistencies on the proposed P4mm positional structure.
Modulus of the spins in the spiral modulations: Cu: 1.008(5) and Fe: 3.842(1)
;

_active_magnetic_irreps_details
;
1k magnetic structure
4-dim irrep active
Non-centrosymmetric, but non-polar symmetry, consistently with the absence ferroelectricity, reported in this study.
The article states that the reported spin modulation supports a ferromagnetic component, but this is inconsistent with the model proposed and its symmetry.
A domain-related equivalent structure with opposite chirality for the spin spiral is related with this one by the lost inversion operation and has as symmetry the corresponding enantiomorphic MSSG: P4221'(1/21/2\g)-q00s
Amplitudes of the sine and cosine modulations of the spins of the symmetry-independent atoms have been chosen here to fullfill the reported angle betwen the two spins in the two symmetry related sites in the unit cell (173 degrees).
;

_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'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.500000 0.500000 0.412200


_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'

_space_group.magn_ssg_name  'P4221'(1/21/2\g)q00s'
_space_group.magn_point_group_name  "4221'"
_space_group.magn_point_group_number  12.2.41
_cell_length_a                 3.8674
_cell_length_b                 3.8674
_cell_length_c                 7.6317
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1,-x2,x3,-x1-x2+x4+1/2,+1
3 -x2,x1,x3,-x2+x4+1/4,+1
4 x2,-x1,x3,-x1+x4+3/4,+1
5 -x1,x2,-x3,x2-x4+1/2,+1
6 x1,-x2,-x3,x1-x4,+1
7 x2,x1,-x3,x1+x2-x4+1/4,+1
8 -x2,-x1,-x3,-x4+3/4,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1,x2,x3,x4+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_1 Y 0 0 0.5 1
Ba1_1 Ba 0 0 0 1
Cu1_1 Cu 0.5 0.5 0.2833 0.5
Fe1_1 Fe 0.5 0.5 0.2546 0.5
O1_1 O 0.5 0.5 0 1
O2_1 O 0 0.5 0.6847 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_1 0 0 0 0,0,0
Fe1_1 0 0 0 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Cu1_1 x 1 0.81  -0.59 -mys1 mxs1
Cu1_1 y 1 -0.59 -0.81  mxs1 mys1
Cu1_1 z 1 0 0 0 0
Fe1_1 x 1 2.95 -2.47 -mys1 mxs1
Fe1_1 y 1 -2.47 -2.95 mxs1 mys1
Fe1_1 z 1 0 0 0 0

