#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/09/2022

data_5yOhtAoR
_audit_creation_date            2022-09-09
_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 Nb2 Ni1 O9"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys. Rev. Lett."
_citation_journal_volume        109
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            257205
_citation_year                  2012
_citation_DOI                   10.1103/PhysRevLett.109.257205

loop_
_citation_author_name
"J. Hwang"
"E. S. Choi"
"F. Ye"
"C. R. Dela Cruz"
"Y. Xin"
"H. D. Zhou"
"P. Schlottman"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD   240280
_atomic_positions_source_other                .

_transition_temperature     4.9
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH3 4 2 special primary 1 .
mA1- 1 1 . secondary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure is not given in the reference. Here a room temperature position structure retrieved from the ICSD is used. Small mixed occupancies of the model are disregarded.
Multiferroic of type II with magnetically induced ferroelectricity along z.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (from 4 possible)
4-dim irrep along a special direction as primary
Symmetry-allowed secondary irrep  mA1- with k2=3k1=(0,0,1/2), corresponding to the z component of the Ni moments not observed.
;

_parent_space_group.name_H-M_alt  'P -3 m 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 3/2]

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

_space_group_magn.number_BNS  159.64
_space_group_magn.name_BNS  "P_c 3 1 c"
_space_group_magn.point_group_name  "3m1'"
_space_group_magn.point_group_number  "19.2.69"
_cell_length_a                 17.2650
_cell_length_b                 17.2650
_cell_length_c                 14.1312
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              120.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -y+1/3,x-y+1/3,z,+1 
3 -x+y,-x+1/3,z,+1 
4 -x+y,y,z+1/2,+1 
5 -y+1/3,-x+1/3,z+1/2,+1 
6 x,x-y+1/3,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/3,y+2/3,z,+1 
3 x+2/3,y+1/3,z,+1 
4 x,y,z+1/2,-1 
5 x+1/3,y+2/3,z+1/2,-1 
6 x+2/3,y+1/3,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1_1 Ba 0.11111 0.22222 0.83190 1
Ba1_2 Ba 0.44444 0.22222 0.83190 1
Ba1_3 Ba 0.88889 0.77778 0.16810 1
Ba2_1 Ba 0.00000 0.00000 0.00000 1
Ni1 Ni 0.00000 0.00000 0.25000 1
Nb2_1 Nb 0.11111 0.22222 0.08850 1
Nb2_2 Nb 0.44444 0.22222 0.08850 1
Nb2_3 Nb 0.88889 0.77778 0.91150 1
O1_1 O 0.16667 0.00000 0.00000 1
O1_2 O 0.83333 0.66667 0.00000 1
O2_1 O 0.05660 0.94340 0.16312 1
O2_2 O 0.05660 0.11320 0.16312 1
O2_3 O 0.11320 0.05660 0.83688 1
O2_4 O 0.94340 0.88680 0.83688 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Ni1 1.04 2.08 0.0 mx,2mx,mz 1.8 ? ?

