#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/25/2024 

data_5yOhtAoR
_audit_creation_date            2024-12-25
_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                    "Ba4 Tb1 Ru3 O12"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        20
_citation_page_first            4512
_citation_page_last             4518
_citation_article_id            .
_citation_year                  2008
_citation_DOI                   10.1021/cm800708g

loop_
_citation_author_name
"Y. Shimoda"
"Y. Doi"
"Y. Hinatsu"
"K. Ohoyama"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     24
_experiment_temperature     2.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT3+ 2 2 special primary 2 .
mT3- 2 2 special primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Polar on the plane (x,2x,z)
The exact direction of the spins on the xy plane could not be determined. Here a crystallographic direction of maximal symmetry has been taken. For an arbitrary direction, the MSG reduces to P_S1.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two irreps are involved. One for the Tb spins (mT3+),and another one for the moments of the two Ru sites (mT3-) 
;

_parent_space_group.name_H-M_alt  'R -3 m'
_parent_space_group.IT_number                       166
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 3/2]

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


_space_group_magn.number_BNS  8.35
_space_group_magn.name_BNS  "C_c m"
_space_group_magn.point_group_name  "m.1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 5.81440
_cell_length_b                 5.81440
_cell_length_c                 57.92960
_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 -x+y,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,+1 
3 x+2/3,y+1/3,z+2/3,+1 
4 x,y,z+1/2,-1 
5 x+1/3,y+2/3,z+5/6,-1 
6 x+2/3,y+1/3,z+1/6,-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 0.00000 0.00000 0.06495 1
Ba1_2 Ba 0.00000 0.00000 0.93505 1
Ba2_1 Ba 0.00000 0.00000 0.14295 1
Ba2_2 Ba 0.00000 0.00000 0.85705 1
Tb1 Tb 0.00000 0.00000 0.00000 1
Ru1 Ru 0.00000 0.00000 0.25000 1
Ru2_1 Ru 0.00000 0.00000 0.20655 1
Ru2_2 Ru 0.00000 0.00000 0.79345 1
O1_1 O 0.48900 0.51100 0.06170 1
O1_2 O 0.48900 0.97800 0.06170 1
O1_3 O 0.51100 0.48900 0.93830 1
O1_4 O 0.51100 0.02200 0.93830 1
O2_1 O 0.49520 0.50480 0.14555 1
O2_2 O 0.49520 0.99040 0.14555 1
O2_3 O 0.50480 0.49520 0.85445 1
O2_4 O 0.50480 0.00960 0.85445 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
Tb1 5.78(7) 0.0 0.0 mx,0,0 5.78(7) ? ?
Ru1 -0.96(11) 0.0 0.0 mx,0,0 0.96(11) ? ?
Ru2_1 0.96(11) 0.0 0.0 mx,0,0 0.96(11) ? ?
Ru2_2 -0.96(11) 0.0 0.0 mx,0,0 0.96(11) ? ?

