#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:18:58
# Database entry: 1.182 TlMnO3
# Cif-like file for the case 1.182


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                    'Tl Mn O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        94
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            134412
_citation_year                  2016
_citation_DOI                   10.1103/PhysRevB.94.134412

loop_
_citation_author_name
"D.D. Khalyavin"
"P. Manuel"
"W. Yi"
"A.A. Belik"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     92
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX3+ 3 1 special primary 2 .
mX5+ 2 2 special primary 4 .
mM3+ 3 1 special secondary 2 no
mX5+ 6 2 special secondary 4 no

_exptl_crystal_magnetic_properties_details
;
NPD, WISH-beamline, ISIS Facility, UK
The crystal structure is a distorted variant of perovskite structure, where the primary structural order parameters are out-of-phase and in-phase octahedral tilting (a+b-b- tilting pattern) combined with Jahn-Teller distortions in the plane, which includes the axis of the in-phase octahedral tilting. The common action of these three structural order parameters reduces the symmetry down to triclinic P-1 above the magnetic transition.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two magnetic irreps are active with respect to the cubic parent symmetry.
The symmetry allows admixture of the second arm of the star (1/2,0,0) which has not been detected experimentally.
The magnetic propagation vector, specified with respect to the paramagnetic triclinic structure also provided in the original source, is (1/2,0,1/2)
;

_parent_space_group.name_H-M_alt  'P  m  -3m'
_parent_space_group.IT_number                       221
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 1/2]

_parent_space_group.child_transform_Pp_abc  '-2c,-2b,-2a-2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S  -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 7.35060
_cell_length_b                 7.92500
_cell_length_c                 10.55370
_cell_angle_alpha              87.93290
_cell_angle_beta               47.40810
_cell_angle_gamma              89.00470

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x,-y,-z,+1
3 x,y,z+1/2,-1
4 -x,-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
Tl1 Tl 0.55086 0.74197 0.71897 1
Tl2 Tl 0.05246 0.75673 0.73568 1
Mn1 Mn 0.50000 0.00000 0.00000 1
Mn2 Mn 0.50000 0.50000 0.00000 1
Mn3 Mn 0.00000 0.00000 0.00000 1
Mn4 Mn 0.00000 0.50000 0.00000 1
O1 O -0.05152 0.76541 0.58698 1
O2 O 0.44364 0.73056 -0.03057 1
O3 O 0.20426 0.42656 0.04622 1
O4 O 0.80260 -0.05337 0.44350 1
O5 O 0.28260 0.56245 0.76388 1
O6 O 0.68610 0.07176 0.76401 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 2.038 -2.446 -3.625 mx,my,mz
Mn2 2.038 -2.446 -3.625 mx,my,mz
Mn3 -2.038 2.446 3.625 mx,my,mz
Mn4 -2.038 2.446 3.625 mx,my,mz

