#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:12:55
# Database entry: 1.108 TbMn2O5
# Cif-like file for the case 1.108


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                    'Tb Mn2 O5'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        71
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            214402
_citation_year                  2005
_citation_DOI                   10.1103/PhysRevB.71.214402

loop_
_citation_author_name
"G.R. Blake"
"L.C. Chapon"
"P.G. Radaelli"
"S. Park"
"N. Hur"
"S.-W. Cheong"
"J. Rodriguez-Carvajal"




_atomic_positions_source_database_code_ICSD   84353
_atomic_positions_source_other               .

_transition_temperature     40
_experiment_temperature     27

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mG1 4 2 general primary 36 .

_exptl_crystal_magnetic_properties_details
;
NPD
Magnitudes moments: Mn1 1.86(7); Mn2 2.41(5); Tb1_1/Tb1_2 1.18(9); Tb1_3/Tb1_4 2.24(7)
The phase is known to be ferroelectric/polar along the y axis.
The low symmetry of the model is not consistent with the polarity being restricted to the y axis. The whole plane xy would be polar.
10 spin parameters refined (36 are symmetry allowed)
;

_active_magnetic_irreps_details
;
1k magnetic structure
Model of higher symmetry (C_amc2_1; c,a,b;3/8,0,0) close to the reported spin arrangement, consistent with the polarity along the y direction and with the active irrep, seems not to have been tested.
Only one irrep exists for this propagation vector.
Multiferroic type II
;

_parent_space_group.name_H-M_alt  'P  b  a  m'
_parent_space_group.IT_number                       55
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/4]

_parent_space_group.child_transform_Pp_abc  '2a,b,4c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,-c,b;0,0,1/4'


_space_group_magn.number_BNS  8.36
_space_group_magn.name_BNS  "C_a  m"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 14.65020
_cell_length_b                 8.51680
_cell_length_c                 22.70000
_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 x,y,-z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y,z+1/2,+1
3 x,y,z+1/2,-1
4 x+1/2,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
Tb1_1 Tb 0.06995 0.17260 0.00000 1
Tb1_2 Tb 0.93005 0.82740 0.00000 1
Tb1_3 Tb 0.18005 0.67260 0.00000 1
Tb1_4 Tb 0.31995 0.32740 0.00000 1
Tb1_5 Tb 0.06995 0.17260 0.25000 1
Tb1_6 Tb 0.93005 0.82740 0.25000 1
Tb1_7 Tb 0.18005 0.67260 0.25000 1
Tb1_8 Tb 0.31995 0.32740 0.25000 1
Mn1_1 Mn 0.00000 0.50000 0.06545 1
Mn1_2 Mn 0.25000 0.00000 0.93455 1
Mn1_3 Mn 0.00000 0.50000 0.31545 1
Mn1_4 Mn 0.25000 0.00000 0.18455 1
Mn2_1 Mn 0.20600 0.35100 0.12500 1
Mn2_2 Mn 0.79400 0.64900 0.12500 1
Mn2_3 Mn 0.04400 0.85100 0.12500 1
Mn2_4 Mn 0.45600 0.14900 0.12500 1
O1_1 O 0.00000 0.00000 0.06775 1
O1_2 O 0.25000 0.50000 0.93225 1
O1_3 O 0.00000 0.00000 0.31775 1
O1_4 O 0.25000 0.50000 0.18225 1
O2_1 O 0.08085 0.44630 0.00000 1
O2_2 O 0.91915 0.55370 0.00000 1
O2_3 O 0.16915 0.94630 0.00000 1
O2_4 O 0.33085 0.05370 0.00000 1
O2_5 O 0.08085 0.44630 0.25000 1
O2_6 O 0.91915 0.55370 0.25000 1
O2_7 O 0.16915 0.94630 0.25000 1
O2_8 O 0.33085 0.05370 0.25000 1
O3_1 O 0.07640 0.43240 0.12500 1
O3_2 O 0.92360 0.56760 0.12500 1
O3_3 O 0.17360 0.93240 0.12500 1
O3_4 O 0.32640 0.06760 0.12500 1
O4_1 O 0.19865 0.20620 0.06207 1
O4_2 O 0.80135 0.79380 0.06207 1
O4_3 O 0.05135 0.70620 0.93793 1
O4_4 O 0.44865 0.29380 0.93793 1
O4_5 O 0.19865 0.20620 0.31207 1
O4_6 O 0.80135 0.79380 0.31207 1
O4_7 O 0.05135 0.70620 0.18793 1
O4_8 O 0.44865 0.29380 0.18793 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_1 1.16 -0.22 0.0 mx,my,0
Tb1_2 -1.16 0.22 0.0 mx,my,0
Tb1_3 2.08 -0.84 0.0 mx,my,0
Tb1_4 2.08 -0.84 0.0 mx,my,0
Tb1_5 0.0 0.0 0.0 0,0,mz
Tb1_6 0.0 0.0 0.0 0,0,mz
Tb1_7 0.0 0.0 0.0 0,0,mz
Tb1_8 0.0 0.0 0.0 0,0,mz
Mn1_1 -1.78 0.54 0.0 mx,my,mz
Mn1_2 -1.75 0.64 0.0 mx,my,mz
Mn1_3 1.78 -0.54 0.0 mx,my,mz
Mn1_4 -1.75 0.64 0.0 mx,my,mz
Mn2_1 2.07 -1.24 0.0 mx,my,mz
Mn2_2 2.07 -1.24 0.0 mx,my,mz
Mn2_3 2.4 -0.25 0.0 mx,my,mz
Mn2_4 2.4 -0.25 0.0 mx,my,mz

