#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/21/2021 

data_5yOhtAoR
_audit_creation_date            2021-10-21
_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 Ru2 O9"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Journal of Solid State Chemistry"
_citation_journal_volume        146
_citation_page_first            65
_citation_page_last             72
_citation_article_id            .
_citation_year                  1999
_citation_DOI                   10.1006/jssc.1999.8309

loop_
_citation_author_name
"J. T. Rijssenbeek"
"Q. Huang"
"R. W. Erwin"
"H. W. Zandbergen"
"R. J. Cava"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  50830
_atomic_positions_source_other               .

_transition_temperature     110
_experiment_temperature     15

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM2+ 3 1 . primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
See #0.749 for another similar model of this phase, but with a Cmcm orthorhombic structural distortion, which is consistent with the MSG of the structure.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal symmetry
1-dim small irrep
The irrep star has three k-vectors. Possible alternative multi-k models, which could equally fit the data, were not considered.
;

_parent_space_group.name_H-M_alt  'P 6_3/m m c'
_parent_space_group.IT_number                       194
_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 0]

_parent_space_group.child_transform_Pp_abc  'b,2a+b,-c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'b,c,a;0,0,0'

_space_group_magn.number_BNS  62.454
_space_group_magn.name_BNS  "P_B n m a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 5.7370
_cell_length_b                 9.9368
_cell_length_c                 14.0932
_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+1/2,y+1/2,-z+1/2,+1 
3 -x,-y,z+1/2,+1 
4 x+1/2,-y+1/2,-z,+1 
5 -x,-y,-z,+1 
6 x+1/2,-y+1/2,z+1/2,+1 
7 x,y,-z+1/2,+1 
8 -x+1/2,y+1/2,z,+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 0.00000 0.00000 0.75000 1
Ba2 Ba 0.50000 0.16667 0.91030 1
Ru1 Ru 0.50000 0.16667 0.15510 1
Co1 Co 0.00000 0.00000 0.00000 1
O1_1 O 0.76980 0.25660 0.75000 1
O1_2 O 0.00000 0.48680 0.75000 1
O2_1 O 0.24605 0.41535 0.91640 1
O2_2 O 0.00000 0.16930 0.91640 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
Ru1 0.0 1.16(9) 0.0 0,my,mz 1.16(9) ? ?
Co1 0.0 2.84(8) 0.0 0,my,mz 2.84(8) ? ?

