#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/20/2021

data_5yOhtAoR
_audit_creation_date            2021-10-20
_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 Co Ir2 O9"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        103
_citation_page_first            .
_citation_page_last             .
_citation_article_id            014437
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevB.103.014437

loop_
_citation_author_name
"C. Garg"
"D. Roy"
"M. Lonsky"
"P. Manuel"
"A. Cervellino"
"J. Muller"
"M. Kabir"
"S. Nair"

_temperature_position_structure         60
_temperature_atom_positions             ?
_temperature_non-magn_atom_positions    ?
_temperature_cell_parameters            ?

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     107
_experiment_temperature     80

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure is from a determination at 60K
Magnetic ordering at 107K takes place simultaneously with a structural change from an hexagonal into a C2/c monoclinic structure, which is taken as parent for the mangnetic ordering.
According to the figures in the reference, the Co moments have a small canting, which breaks the collinearity of the model. But its magnitude is not specified, and therefore it could not be included here.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep with respect to the C2/c space group.
;

_parent_space_group.name_H-M_alt  'C 2/c'
_parent_space_group.IT_number                       15
_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  'a,b,c;0,0,0'

_space_group_magn.number_BNS  15.85
_space_group_magn.name_BNS  "C 2/c"
_space_group_magn.point_group_name  "2/m"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 5.73400
_cell_length_b                 9.98410
_cell_length_c                 14.26520
_cell_angle_alpha              90.00
_cell_angle_beta               90.04
_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 
3 -x,-y,-z,+1 
4 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+1/2,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
Ba1 Ba 0.00040 0.33120 0.08770 1
Ba2 Ba 0.00000 0.99940 0.25000 1
Co1 Co 0.00000 0.00000 0.00000 1
Ir1 Ir 0.99400 0.33370 0.84620 1
O1 O 0.00000 0.50300 0.25000 1
O2 O 0.26620 0.24140 0.23810 1
O3 O 0.02960 0.84010 0.08050 1
O4 O 0.25670 0.10030 0.08140 1
O5 O 0.77090 0.07440 0.07840 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
Co1 0.0 0.0 2.45(19) mx,my,mz 2.45(19) ? ?
Ir1 0.0 0.0 0.57(12) mx,my,mz 0.57(12) ? ?

