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


data_5yOhtAoR
_audit_creation_date            2018-03-24
_audit_creation_method          "Bilbao Crystallographic Server"


_citation_journal_abbrev        "Physica B"
_citation_journal_volume        350
_citation_page_first            e253
_citation_page_last             e256
_citation_article_id            ?
_citation_year                  2004
_citation_DOI                   10.1016/j.physb.2004.03.064

loop_
_citation_author_name
"B. Gibson"
"R. Kremer"
"A. Prokofiev"
"W. Assmus"
"G. McIntyre"




_atomic_positions_source_database_code_ICSD  261517
_atomic_positions_source_other               .

_transition_temperature     2.1
_experiment_temperature     1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mDT1 2 1 . primary 1 .
mDT4 2 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NSD
;

_active_magnetic_irreps_details
;
1k incommensurate structure
Two irreps active. They superpose with a relative shift of pi/2
The plane of rotation of the spins along b is not symmetry forced to lie on the ab plane. The rotation plane is symmetry allowed to be oblique, but necessarily containing the a direction.
The circular form of the spin orbit is not symmetry dictated, and a more general elliptical form is allowed by the MSSG.
The magnetic order breaks the parent point group symmetry and the resulting point group symmetry is polar along a. Magnetic induced electric polarization along x is therefore expected, in agreement with experimental reports.
Multiferroic of type II
Domains related by the lost inversion have opposite chirality for the spin rotations. One  has been chosen arbitrarily.
;


_parent_space_group.name_H-M_alt              "I m m a"
_parent_space_group.IT_number             74
_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 0.000000 0.532000 0.000000


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

_space_group.magn_ssg_name     "I2mb1'(0\b0)000s"
_space_group.magn_point_group_name  "mm21'"
_space_group.magn_point_group_number  7.2.21
_cell_length_a                 5.6477(9)
_cell_length_b                 5.7864(9)
_cell_length_c                 8.6940(13)
_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,-x4,+1
3 x1,x2+1/2,-x3,x4,+1
4 x1,-x2+1/2,x3,-x4,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1+1/2,x2+1/2,x3+1/2,x4,+1
3 x1,x2,x3,x4+1/2,-1
4 x1+1/2,x2+1/2,x3+1/2,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
Li1 Li 0.25 0.25 0.75 1
Cu1 Cu 0 0 0 1
V1 V 0 0.25 0.391(4) 1
O1 O 0 0.0155(4) 0.2742(5) 1
O2 O 0.2359(6) 0.25 -0.0012(2) 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 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 x 1 0.31  0     mxc1 0
Cu1 y 1 0     0.31  0    mys1
Cu1 z 1 0     0     0    mzs1


loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
? ? ? ? ?

loop_
_atom_site_displace_Fourier_atom_site_sym_constraints_label
_atom_site_displace_Fourier_sym_constraints_axis
_atom_site_displace_Fourier_wave_vector_sym_constraints_seq_id
_atom_site_displace_Fourier_sym_constraints_param_cos
_atom_site_displace_Fourier_sym_constraints_param_sin
? ? ? ? ?

