#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:04:07
# Database entry: 1.0.8 Ba3MnNb2O9
# Cif-like file for the case 1.0.8


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                    'Ba3 Mn Nb2 O9'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        90
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            224402
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevB.90.224402

loop_
_citation_author_name
"M. Lee"
"E.S. Choi"
"X. Huang"
"J. Ma"
"C.R.D. Cruz"
"M. Matsuda"
"W. Tian"
"Z.L. Dun"
"S. Dong"
"H.D. Zhou"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     3.4
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK3 4 2 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
A small canting of the spins out of the ab plane that is included in the reported model has been omitted. This canting would reduce the symmetry of the system to P1, with no constrain for the orientation and values of the spins.
the original paper erroneously assigns the magnetic space group P-1 to the proposed structure.
See entry #1.13 for a similar compound but with different propagation vector.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible, 2 polar)
From the symmetry of the phase it can be inferred that it should be a type II multiferroic with induced polarization along c.
Multiferroicity is reported in the reference, but with unknown direction of the polarization.
;

_parent_space_group.name_H-M_alt  'P  -3m  1'
_parent_space_group.IT_number                       164
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 0]

_parent_space_group.child_transform_Pp_abc  '3a,3b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '2/3a+1/3b,-1/3a+1/3b,c;2/9,7/9,0'


_space_group_magn.number_BNS  157.53
_space_group_magn.name_BNS  "P  31m"
_space_group_magn.point_group_name  "3m"
_space_group_magn.point_group_number  "19.1.68"
_cell_length_a                 17.41080
_cell_length_b                 17.41080
_cell_length_c                 7.08080
_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 -y,x-y+1/3,z,+1
3 -x+y+2/3,-x,z,+1
4 -y,-x,z,+1
5 x,x-y+1/3,z,+1
6 -x+y+2/3,y,z,+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,+1
3 x+2/3,y+1/3,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
Mn1 Mn 0.00000 0.00000 0.50000 1
Nb1_1 Nb 0.11111 0.22222 0.17620 1
Nb1_2 Nb 0.22222 0.11111 0.82380 1
Nb1_3 Nb 0.22222 0.77778 0.82380 1
Ba1_1 Ba 0.11111 0.22222 0.66170 1
Ba1_2 Ba 0.22222 0.11111 0.33830 1
Ba1_3 Ba 0.22222 0.77778 0.33830 1
Ba2 Ba 0.00000 0.00000 0.00000 1
O1_1 O 0.16667 0.00000 0.00000 1
O1_2 O 0.00000 0.16667 0.00000 1
O2_1 O 0.05753 0.94247 0.32290 1
O2_2 O 0.05753 0.11507 0.32290 1
O2_3 O 0.94247 0.05753 0.67710 1
O2_4 O 0.11507 0.05753 0.67710 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 -4.91 -4.91 0.0 mx,mx,0

