#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:13:22
# Database entry: 1.119 LaMn3V4O12
# Cif-like file for the case 1.119


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'La Mn3 V4 O1 2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        90
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            214405
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevB.90.214405

loop_
_citation_author_name
"T. Saito"
"M. Toyoda"
"C. Ritter"
"S. Zhang"
"T. Oguchi"
"J.P. Attfield"
"Y. Shimakawa"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     44
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH4+ 3 3 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
The original report reduces arbitrarily the parent symmetry to rombohedral for the representation analysis. Here the irreps of the actual parent symmetry are considered instead.
The magnetic configuration can be understood as fully symmetry dictated by a single irrep of the space group of the Mn site, restricted to one of its epikernels.
;

_active_magnetic_irreps_details
;
1k magnetic structure
magnetic representation contains only the irrep mH4+.
Magnetic symmetry is one of the epikernels of the irrep mH4+
The Mn1 moment is not forced by symmetry or by the irrep to have a special direction. But the Mn1 site has the  higher symmetry Im-3m, and if this higher space group is taken as parent symmetry, the special direction for the Mn1 moment of the refined model corresponds a primary active irrep mH5+, while the negligible but symmetry-allowed,deviations from this direction correspond to a secondary irrep (mH4+) of Im-3m.
Symmetry break to rombohedral. Possible induced rombohedral structural distortion not observed.
;

_parent_space_group.name_H-M_alt  'I  m  -3'
_parent_space_group.IT_number                       204
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 0 0]

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


_space_group_magn.number_BNS  148.20
_space_group_magn.name_BNS  "R_I  -3"
_space_group_magn.point_group_name  "-31'"
_space_group_magn.point_group_number  "17.2.63"
_cell_length_a                 7.4679(1)
_cell_length_b                 7.4679(1)
_cell_length_c                 7.4679(1)
_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 -z,x,-y,+1
3 y,-z,-x,+1
4 -x,-y,-z,+1
5 z,-x,y,+1
6 -y,z,x,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 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
Mn1 Mn 0.00000 0.50000 0.50000 0.92
V2 V 0.00000 0.50000 0.50000 0.08
La La 0.00000 0.00000 0.00000 1.
V1_1 V 0.25000 0.25000 0.25000 0.94
V1_2 V 0.75000 0.75000 0.25000 0.94
Mn2_1 Mn 0.25000 0.25000 0.25000 0.06
Mn2_2 Mn 0.75000 0.75000 0.25000 0.06
O_1 O 0.00000 0.1933(2) 0.2951(2) 1.
O_2 O 0.00000 0.8067(2) 0.2951(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
Mn1 0.0 2.95 2.95 mx,my,mz

