#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/01/2022

data_5yOhtAoR
_audit_creation_date            2022-10-01
_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 Zn1 Ir1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        103
_citation_page_first            .
_citation_page_last             .
_citation_article_id            L060402
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevB.103.L060402

loop_
_citation_author_name
"H. Guo"
"C. Ritter"
"Y. Su"
"A. C. Komarek"
"J. S. Gardner"

_temperature_position_structure         30
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "Vogl et al., Phys. Rev. Mat. 4, 054413 (2020); DOI:10.1103/PhysRevMaterials.4.054413"

_transition_temperature     17
_experiment_temperature     13.5

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
Non-standard parent setting P2_1/n
Position structure is not given. Here is used a model at 30K from another publication.
FM is symmetry forbidden
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim physically irreducible irrep along a general direction (there are no special directions of higher symmetry).
;

_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,b;0,1/4,0'


_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                 10.91720
_cell_length_b                 11.49260
_cell_length_c                 7.78920
_cell_angle_alpha              90.00
_cell_angle_beta               89.94
_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
Nd1_1 Nd 0.00970 0.46915 0.24900 1
Nd1_2 Nd 0.24030 0.71915 0.25100 1
Ir1_1 Ir 0.00000 0.25000 0.00000 1
Ir1_2 Ir 0.25000 0.00000 0.50000 1
Zn1_1 Zn 0.25000 0.00000 0.00000 1
Zn1_2 Zn 0.00000 0.25000 0.50000 1
O1_1 O 0.09350 0.09950 0.06200 1
O1_2 O 0.15650 0.34950 0.43800 1
O2_1 O 0.09750 0.09900 0.46000 1
O2_2 O 0.15250 0.34900 0.04000 1
O3_1 O 0.30050 0.01580 0.26300 1
O3_2 O 0.94950 0.26580 0.23700 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 0.47(2) 1.10(1) 0.24(4) mx,my,mz 1.22(1) ? ?
Nd1_2 0.47(2) -1.10(1) 0.24(4) mx,my,mz 1.22(1) ? ?
Ir1_1 -0.41(4) -0.40(3) 0.10(3) mx,my,mz 0.58(4) ? ?
Ir1_2 -0.41(4) -0.40(3) -0.10(3) mx,my,mz 0.58(4) ? ?


