#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/26/2024
# Entry has been corrected after a communication of Chang Liu of Jun. 24, 2024

data_5yOhtAoR
_audit_creation_date            2024-06-26
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "V1 Cl2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Crystals"
_citation_journal_volume        7
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            121
_citation_year                  2017
_citation_DOI                   10.3390/cryst7050121

loop_
_citation_author_name
"M.A. McGuire"

_temperature_position_structure         ?
_temperature_atom_positions             ?
_temperature_non-magn_atom_positions    ?
_temperature_cell_parameters            ?

_atomic_positions_source_database_code_ICSD   246905
_atomic_positions_source_other               .

_transition_temperature     36
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH3  4  2  special  primary  2  .
mH2  2  1  special  secondary?? 1  yes
mA2+  1  1  .        secondary  1  no
mA3+  2  2  special  secondary  1  no

_exptl_crystal_magnetic_properties_details
;
see also references indicated in the article
NSD
120-degrees magnetic ordering on the plane ac
A similar structure is reported for VBr2 (see #1.238)
Entry has been corrected on Jun. 26, 2024, after a communication of Chang Liu from Jun. 24, 2024
;

_active_magnetic_irreps_details
;
1k magnetic structure
Modes of two differents irreps combined in a very specific form are necessary to produce the reported arrangement. 
Although one the two necessary irreps  (mH2) could be considered secondary from the viewpoint of symmetry as it keeps the trigonal symmetry, being constrained along the c-direction, its weight on the magnetic order is of the same magnitude as that of the irrep mH3, which yields directly the observed symmetry, and it is constrained on the ab plane. 
Secondary irreps corresponding to possible third harmonics of the modulation are not present.
The magnetic ordering breaks centrosymmetry  and produces a polar structure on the plane perpendicular to a (or equivalent directions in the domains related by the lost 3-fold rotation)
Possible magnetic-induced ferroelectricity (type II multiferroic) if insulator.
;

_parent_space_group.name_H-M_alt  'P -3 m 1'
_parent_space_group.IT_number                       164
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 1/2]

_parent_space_group.child_transform_Pp_abc  '3a,3b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/3a+2/3b,a,-c;1/5,2/5,1/2'


_space_group_magn.number_BNS  9.40
_space_group_magn.name_BNS  "C_c c"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 10.74300
_cell_length_b                 10.74300
_cell_length_c                 11.59600
_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+y,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+1/3,y+2/3,z,+1 
3 x+2/3,y+1/3,z,+1 
4 x,y,z+1/2,-1 
5 x+1/3,y+2/3,z+1/2,-1 
6 x+2/3,y+1/3,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
V1_1 V 0.00000 0.00000 0.00000 1
V1_2 V 0.00000 0.33333 0.00000 1
Cl1_1 Cl 0.11111 0.22222 0.12500 1
Cl1_2 Cl 0.22222 0.11111 0.87500 1
Cl1_3 Cl 0.11111 0.55556 0.12500 1
Cl1_4 Cl 0.22222 0.44444 0.87500 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
V1_1 0.0 0.0 1.20 mx,2mx,mz 1.20 ? ?
V1_2 1.039 0.0 -0.60 mx,my,mz 1.20 ? ?

