#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:45:22
# Database entry: 1.1.6 TbMnO3
# Cif-like file for the case 1.1.6


data_5yOhtAoR
_audit_creation_date            2017-11-30
_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                    'Tb Mn O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        95
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            087206
_citation_year                  2005
_citation_DOI                   10.1103/PhysRevLett.95.087206

loop_
_citation_author_name
"M. Kenzelmann"
"A.B. Harris"
"S. Jonas"
"C. Broholm"
"J. Schefer"
"S.B. Kim"
"C.L. Zhang"
"S.-W. Cheong"
"O.P. Vajk"
"J.W. Lynn"




_atomic_positions_source_database_code_ICSD   15720
_atomic_positions_source_other               .

_transition_temperature     41
_experiment_temperature     35

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mDT3 2 1 . primary 5 .

_exptl_crystal_magnetic_properties_details
;
Phase I. Below 28K a second phase (phase II) exists with a cycloidal spin arrangement.
NSD
Apparently Tb moment modulation (null value obtained) was assumed in phase with that of Mn. Symmetry allows however a phase shift.
Non-standard Pbnm setting of the parent structure wit space group N. 62
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
1-dim active small irrep (only 1 possible ss groups for this irrep)
;

_parent_space_group.name_H-M_alt              'P b n m'
_parent_space_group.IT_number             62
_parent_space_group.transform_Pp_abc    'b,c,a;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.27 0.000000


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

_space_group.magn_ssg_name  "Pbnm1'(0,\b,0)s00s"
_space_group.magn_point_group_name  "mmm1'"
_space_group.magn_point_group_number  "8.2.25"
_cell_length_a                 5.297
_cell_length_b                 5.831
_cell_length_c                 7.403
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1,-x2,x3+1/2,-x4,+1
3 -x1+1/2,x2+1/2,-x3+1/2,x4+1/2,+1
4 x1+1/2,-x2+1/2,-x3,-x4+1/2,+1
5 -x1,-x2,-x3,-x4,+1
6 x1,x2,-x3+1/2,x4,+1
7 x1+1/2,-x2+1/2,x3+1/2,-x4+1/2,+1
8 -x1+1/2,x2+1/2,x3,x4+1/2,+1
9 x1,x2,x3,x4+1/2,-1
10 -x1,-x2,x3+1/2,-x4+1/2,-1
11 -x1+1/2,x2+1/2,-x3+1/2,x4,-1
12 x1+1/2,-x2+1/2,-x3,-x4,-1
13 -x1,-x2,-x3,-x4+1/2,-1
14 x1,x2,-x3+1/2,x4+1/2,-1
15 x1+1/2,-x2+1/2,x3+1/2,-x4,-1
16 -x1+1/2,x2+1/2,x3,x4,-1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb1 Tb3+ -0.028 0.072 0.25 1
Mn1 Mn3+ 0.5 0 0 1
O1 O 0.097 0.46 0.25 1
O2 O -0.296 0.337 0.056 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
Tb1 0 0 0 0,0,0
Mn1 0 0 0 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Tb1 x 1 0 0 0 0
Tb1 y 1 0 0 0 0
Tb1 z 1 0.0(4) 0 mzc1 mzs1
Mn1 x 1 0.0(8) 0 mxc1 0
Mn1 y 1 2.90(5) 0 myc1 0
Mn1 z 1 0.0(5) 0 mzc1 0


