#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:51:12
# Database entry: 0.50 MnTiO3
# Cif-like file for the case 0.50


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


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        88
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            104416
_citation_year                  2013
_citation_DOI                   10.1103/physrevb.88.104416

loop_
_citation_author_name
"A.M. Arevalo-Lopez"
"J.P. Attfield"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     28
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3 2 2 special primary ? ?
mGM2 1 1 . secondary ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
a weak FM component along (1,2,0) direction of 0.0014 muB is reported, but symmetry also allows a FM component along z, belonging to a secondary irrep.
Parent phase polar and pseudosymmetric for R-3c. Possibly ferroelectric.
Multiferroic.
;

_active_magnetic_irreps_details
;
a secondary 1-dim irrep mGM2 (FM along z) is symmetry allowed.
;

_parent_space_group.name_H-M_alt  'R  3c'
_parent_space_group.IT_number                       161
_parent_space_group.transform_Pp_abc  'a,b,c;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  '-1/3a-2/3b-2/3c,a,c;0,0,0'


_space_group_magn.number_BNS  9.39
_space_group_magn.name_BNS  "C  c'  "
_space_group_magn.point_group_name  "m'"
_space_group_magn.point_group_number  "4.3.11"
_cell_length_a                 5.18780
_cell_length_b                 5.18780
_cell_length_c                 13.67910
_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+1/3,y+2/3,z+1/6,-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+2/3,+1
3 x+2/3,y+1/3,z+1/3,+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 0.00000 0.28400 1
Ti1 Ti 0.00000 0.00000 0.00000 1
O1_1 O 0.06020 0.33700 0.06800 1
O1_2 O 0.66300 0.72320 0.06800 1
O1_3 O 0.27680 0.93980 0.06800 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 3.9(1) 0.0 0.0 mx,my,mz

