#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/14/2022

data_5yOhtAoR
_audit_creation_date            2022-03-14
_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                    "La2 Ni Ir O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        6
_citation_page_first            .
_citation_page_last             .
_citation_article_id            014407
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevMaterials.6.014407

loop_
_citation_author_name
"S. Sharma"
"C. Ritter"
"D. T. Adroja"
"G. B. Stenning"
"A. Sundaresan"
"S. Langridge"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    293
_temperature_cell_parameters            1.5

_atomic_positions_source_database_code_ICSD  79494
_atomic_positions_source_other               .

_transition_temperature     74
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mE1+E2+ 2 2 general primary 12 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positions of non-magnetic atoms are not given in the paper. Here those of a room temperature determination by another work and retrieved from the ICSD are used.
Lattice parameters are those reported in the paper at 1.5K
Non standard parent setting P2_1/n
Split sites were contrained to have the same magnitude for their moment components.
Three models fit equally well the data. The one described here corresponds to the one shown in Fig. 8(a) of the paper. The other two models have either opposite moments in the two split sites of Ni and Ir (Fig. 8(b)) instead of equal ones, or opposite components mx and my, while mz is equal (Fig. 8(c)).
Any of these three models differ considerably from the one that was previously reported by another group(see #1.661).
The modulus of the Ir moment is given after setting the mz with large error to zero.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim physically irreducible irrep
The irrep label used here is for the standard setting P2_1/c of the parent space group
;

_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 [1/2 1/2 0]

_parent_space_group.child_transform_Pp_abc  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,-1/2a+1/2b,-2a+b+2c;-1/4,0,1/2'

_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 11.1249
_cell_length_b                 11.2410
_cell_length_c                 7.88048
_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,-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 
4 x+1/2,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
La1_1 La 0.25000 0.27195 0.74980 1
La1_2 La 0.00000 0.52195 0.75020 1
Ni1_1 Ni 0.25000 0.00000 0.00000 1
Ni1_2 Ni 0.00000 0.25000 0.50000 1
Ir1_1 Ir 0.25000 0.00000 0.50000 1
Ir1_2 Ir 0.00000 0.25000 0.00000 1
O1_1 O 0.11000 0.09750 0.46000 1
O1_2 O 0.14000 0.34750 0.04000 1
O2_1 O 0.15000 0.35800 0.46000 1
O2_2 O 0.10000 0.60800 0.04000 1
O3_1 O 0.21000 0.49000 0.74000 1
O3_2 O 0.04000 0.74000 0.76000 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
Ni1_1 1.30(5) 0.22(6) 0.43(22) mx,my,mz 1.39(8) ? ?
Ni1_2 1.30(5) 0.22(6) 0.43(22) mx,my,mz 1.39(8) ? ?
Ir1_1 0.14(6) 0.32(8) 0.14(24) mx,my,mz 0.35(3) ? ?
Ir1_2 0.14(6) 0.32(8) 0.14(24) mx,my,mz 0.35(3) ? ?

