#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# from an initial mcif file provided by O. Zaharko
# Date: 01/26/2024

data_5yOhtAoR
_audit_creation_date            2024-01-26
_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 Nd1 Ru1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Mater. Chem."
_citation_journal_volume        10
_citation_page_first            2364
_citation_page_last             2367
_citation_article_id            .
_citation_year                  2000
_citation_DOI                   10.1039/b003629n

loop_
_citation_author_name
"Y. Izumiyama"
"Y. Doi'"
"M. Wakeshima"
"Y. Hinatsu"
"K. Oikawa"
"Y. Shimojo"
"Y. Morii"

_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     58
_experiment_temperature     7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 6 .
mGM2+ 1 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard setting P2_1/n for the parent space group
Magnetic moments are on the ab-plane, but the exact direction could not be determined
If the moment direction were along a or along b, the MSG would be higher, P2_1/n or P2_1'/n', respectively. In these high symmetry directions, instead of two primary irreps, only one would be active. 
Here an intermediate oblique direction is arbitrarily chosen, similar to the one depicted in the original article.
Two anomalies in the magnetic susceptibility at 58K and 27K are reported, with a possible spin reorientation, which would explain the presence of two irreps and the oblique orientation of the spins
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two 1-dim irreps involved as primary
Moment components along x and y correspond to mGM1+ and mGM2+, respectively. 
The collinearity along an oblique direction on the ab plane requires in the spin arrangement the presence of components of the two irreps.
;

_parent_space_group.name_H-M_alt  'P 2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,-a+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  2.4
_space_group_magn.name_BNS  "P -1"
_space_group_magn.point_group_name  "-1"
_space_group_magn.point_group_number  "2.1.3"
_cell_length_a                 5.9715(3)
_cell_length_b                 5.9709(3)
_cell_length_c                 8.4761(3)
_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,-z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,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_1 Ba 0.019(1) 0.001(2) 0.246(1) 1
Ba1_2 Ba 0.481 0.501 0.254 1
Nd1_1 Nd 0.50000 0.00000 0.00000 1
Nd1_2 Nd 0.00000 0.50000 0.50000 1
Ru1_1 Ru 0.50000 0.00000 0.50000 1
Ru1_2 Ru 0.00000 0.50000 0.00000 1
O1_1 O 0.215(6) 0.250(4) 0.007(3) 1
O1_2 O 0.285 0.750 0.493 1
O2_1 O 0.216(5) 0.749(1) 0.007(3) 1
O2_2 O 0.284 0.249 0.493 1
O3_1 O 0.973(2) 0.486(2) 0.232(1) 1
O3_2 O 0.527 0.986 0.268 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
Nd1_1 1.63 -1.63 0.0 mx,my,mz 2.3(1) ? ?
Nd1_2 -1.63 1.63 0.0 mx,my,mz 2.3(1) ? ?
Ru1_1 -1.56 1.56 0.0 mx,my,mz 2.2(1) ? ?
Ru1_2 1.56 -1.56 0.0 mx,my,mz 2.2(1) ? ?

