#\#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                    “Nd2 Ni1 Ir1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        5
_citation_page_first            .
_citation_page_last             .
_citation_article_id            064408
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevMaterials.5.064408

loop_
_citation_author_name
"T. Ferreira"
"S. Calder"
"D. S. Parker"
"M. H. Upton"
"A. S. Sefat"
"H.-C. zur Loye"

_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     125
_experiment_temperature     40

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 9 .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard parent setting P2_1/n
FM along b 
Below 7K a different magnetic phase with propagation vector (1/2 1/2 0) is reported (see #1.679)
;

_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                 5.4284(3)
_cell_length_b                 5.6920(3)
_cell_length_c                 7.7527(4)
_cell_angle_alpha              90.0000
_cell_angle_beta               90.1800
_cell_angle_gamma              90.0000

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
Ir1 Ir 0.00000 0.00000 0.00000 1
Nd1 Nd 0.014(2) 0.5645(10) 0.749(4) 1
Ni1 Ni 0.00000 0.00000 0.50000 1
O1 O 0.102(2) 0.0297(19) 0.264(3) 1
O2 O 0.184(5) 0.292(6) 0.942(3) 1
O3 O 0.205(5) 0.307(6) 0.547(4) 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 0.0 1.71(2) 0.0 mx,my,mz 1.71(2) ? ?
Ir1 0.0 -0.32(7) 0.0 mx,my,mz 0.32(7) ? ?

