#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/25/2022

data_5yOhtAoR
_audit_creation_date            2022-09-25
_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                    "La2 Ni1 Ir1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Acta Materialia"
_citation_journal_volume        207
_citation_page_first            .
_citation_page_last             .
_citation_article_id            116684
_citation_year                  2021
_citation_DOI                   ?

loop_
_citation_author_name
"P. Kayser"
"A. Munoz"
"J. L. Martinez"
"F. Fauth"
"M. T. Fernandez-Diaz"
"J. A. Alonso"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     75
_experiment_temperature     3

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

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard parent setting P2_1/n
Position structure from a determination at room temperature
FM along b 
Other works report a very different structure at this temperature range (see #1.661 and #1.662)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_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,-a+c;0,0,0'

_space_group_magn.number_BNS  14.75
_space_group_magn.name_BNS  "P 2_1/c"
_space_group_magn.point_group_name  "2/m"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 5.56660
_cell_length_b                 5.63140
_cell_length_c                 7.89310
_cell_angle_alpha              90.00
_cell_angle_beta               90.04
_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 
4 x+1/2,-y+1/2,z+1/2,+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
Ni1 Ni 0.00000 0.00000 0.50000 0.962
Ir2 Ir 0.00000 0.00000 0.50000 0.038
Ir1 Ir 0.00000 0.00000 0.00000 0.962
Ni2 Ni 0.00000 0.00000 0.00000 0.038
La1 La 0.99120 0.45560 0.25000 1.
O1 O 0.08340 0.01800 0.24970 1.
O2 O 0.20610 0.28000 0.95170 1.
O3 O 0.28650 0.80080 0.96150 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 1.25(12) 0.0 0.8(4) mx,my,mz 1.5(4) ? ?
Ir1 0.29(13) 0.0 -0.6(5) mx,my,mz 0.7(5) ? ?

