#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# from an initial mcif file provided by O. Zaharko
# Date: 01/09/2024 

data_5yOhtAoR
_audit_creation_date            2024-01-09
_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                    "Ba2 Er1 Ru1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Journal of SOlid State Chemistry"
_citation_journal_volume        169
_citation_page_first            125
_citation_page_last             130
_citation_article_id            .
_citation_year                  2002
_citation_DOI                   10.1016/S0022-4596(02)00041-5

loop_
_citation_author_name
"Y. Izumiyama"
"Y. Doi"
"M. Wakeshima"
"Y. Hinatsu"
"A. Nakamura"
"Y. Ishii"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  59744
_atomic_positions_source_other               .

_transition_temperature     40
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX5+ 6 2 special primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Magnetic moment of the Er3+ ion, which is estimated to be 4.43(8) muB, is approximately half the theoretical value for the free Er3+ ion, 9.0 mB
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim small irrep along a special direction
The star of the active irrep has three wave vectors, possible multi-k structures involving more than one wave vector of this star, which could fit the data, were not considered.
;

_parent_space_group.name_H-M_alt  'F m -3 m'
_parent_space_group.IT_number                       225
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  58.404
_space_group_magn.name_BNS  "P_I n n m"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 8.29800
_cell_length_b                 8.29800
_cell_length_c                 8.29800
_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,-y+1/2,z+1/2,+1 
3 -y,-x+1/2,-z+1/2,+1 
4 y,x,-z,+1 
5 -x,-y,-z,+1 
6 x,y+1/2,-z+1/2,+1 
7 y,x+1/2,z+1/2,+1 
8 -y,-x,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 
3 x,y+1/2,z+1/2,-1 
4 x+1/2,y,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 Ba 0.25000 0.25000 0.25000 1
Er1 Er 0.50000 0.50000 0.50000 1
Ru1 Ru 0.00000 0.00000 0.00000 1
O1_1 O 0.23510 0.00000 0.00000 1
O1_2 O 0.00000 0.00000 0.23510 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
Er1 3.135 3.135 0.0 mx,mx,0 4.43(8) ? ?
Ru1 2.03 2.03 0.0 mx,mx,0 2.87(13) ? ?

