#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/03/2026

data_5yOhtAoR
_audit_creation_date            2026-04-03
_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 Mn1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        112
_citation_page_first            .
_citation_page_last             .
_citation_article_id            184414
_citation_year                  2025
_citation_DOI                   10.1103/467g-2914

loop_
_citation_author_name
"John M. Attah-Baah"
"Pascal Manuel"
"Dmitry D. Khalyavin"
"Nilson S. Ferreira"
"Roger D. Johnson"

_temperature_position_structure         230
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     22
_experiment_temperature    1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+ 1 1 . primary 9 .
mGM1+ 1 1 . primary 9 .

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard setting P2_1/n of the parent space group
;

_active_magnetic_irreps_details
;
1k magnetic symmetry
k-maximal magnetic symmetry
Two 1-dim irreps as primary
The two spins assigned to the Nd1 and Nd2 in the asymmetric unit can be interchanged, as they correspond to two equivalent domain-related descriptions.
;

_parent_space_group.name_H-M_alt  'P 2_1/c'
_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 -1.1"
_space_group_magn.point_group_name  "-1.1"
_space_group_magn.point_group_number  "2.1.3"
_cell_length_a                 5.47670
_cell_length_b                 5.47670
_cell_length_c                 7.66480
_cell_angle_alpha              90.00
_cell_angle_beta               90.03
_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
Ni1_1 Ni 0.00000 0.00000 0.00000 1
Ni1_2 Ni 0.50000 0.50000 0.50000 1
Nd1_1 Nd 0.00970 0.54450 0.74950 1
Nd1_2 Nd 0.49030 0.04450 0.75050 1
Mn1_1 Mn 0.00000 0.00000 0.50000 1
Mn1_2 Mn 0.50000 0.50000 0.00000 1
O1_1 O 0.07870 0.01670 0.25750 1
O1_2 O 0.42130 0.51670 0.24250 1
O2_1 O 0.21650 0.29670 0.95800 1
O2_2 O 0.28350 0.79670 0.54200 1
O3_1 O 0.20300 0.28230 0.54040 1
O3_2 O 0.29700 0.78230 0.95960 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 1.84 0.0 -0.42 mx,my,mz 1.89 ? ?
Ni1_2 1.84 0.0 -0.42 mx,my,mz 1.89 ? ?
Mn1_1 2.39 0.0 -0.55 mx,my,mz 2.45 ? ?
Mn1_2 2.39 0.0 -0.55 mx,my,mz 2.45 ? ?
Nd1_1 -1.04 0.0 -0.46 mx,my,mz 1.14 ? ?
Nd1_2 -0.73 0.0 0.87 mx,my,mz 1.14 ? ?

