#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/22/2023
# From a file provided by C. Ritter

data_5yOhtAoR
_audit_creation_date            2023-02-22
_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                    "Tm1 V1 O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        93
_citation_page_first            .
_citation_page_last             .
_citation_article_id            054423
_citation_year                  2016
_citation_DOI                   10.1103/PhysRevB.93.054423

loop_
_citation_author_name
"C. Ritter"
"S.A. Ivanov"
"G.V. Bazuev"
"F. Fauth"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     105
_experiment_temperature     85

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
The structure changes at Too=180 K from Pnma to P21/a as an orbital order of G-type is established. Magnetic order sets in at TN1=105 K. At Ts=75 K the orbital order changes from G-type to C-type and the structure becomes again Pnma. Between TN1 and Ts a coexistence of P21/a (G-type orbital order) and Pnma (C-type orbital order) exists. The magnetic structure of the Pnma phase fraction is of Gy type (MSG Pn'm'a). This same order type is found below Ts=75 K where only Pnma phase exists. Below TN2=20 K the Tm becomes as well magnetically ordered and induces a spin-flop of the V-sublattice from Gy to Gx. 
At 85 K one has about 85% P21/a phase and 15% Pnma phase. At this temperature about 78% of the P21/a structure adopts a Cx,Cy type magnetic order while about 22% adopt a Gx type magnetic order. This entry corresponds to the first of these two coexisting magnetic phases for the P2_1/a parent structure.
Non-standard setting P112_1/a of the parent space group
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal symmetry
1-dim irrep
The MSG allows FM along c
;

_parent_space_group.name_H-M_alt  "P 1 1 2_1/a"
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'b,c,a;0,0,0'

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

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

_space_group_magn.number_BNS  14.75
_space_group_magn.name_BNS  "P 2_1/c"
_space_group_magn.point_group_name  "2/m"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 5.59256
_cell_length_b                 7.51609
_cell_length_c                 5.24443
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.01340

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 
4 x+1/2,y,-z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm1 Tm 0.07112 0.25247 -0.02181 1
V1_1 V 0.50000 0.00000 0.00000 1
V1_2 V 0.50000 0.50000 0.00000 1
O1 O 0.45671 0.25357 0.11728 1
O2_1 O 0.31068 0.05750 0.69561 1
O2_2 O 0.70070 0.56023 0.31547 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 0.93 0.36 0.0 mx,my,mz 1.00 ? ?
V1_2 0.93 0.36 0.0 mx,my,mz 1.00 ? ?

