#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/16/2021

data_5yOhtAoR
_audit_creation_date            2021-11-16
_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                    "Nd V O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        73
_citation_page_first            .
_citation_page_last             .
_citation_article_id            094440
_citation_year                  2006
_citation_DOI                   10.1103/PhysRevB.73.094440

loop_
_citation_author_name
"M. Reehuis"
"C. Ulrich"
"P. Pattison"
"B. Ouladdiaf"
"M. C. Rheinstadter"
"M. Ohl"
"L. P. Regnault"
"M. Miyasaka"
"Y. Tokura"
"B. Keimer"

_temperature_position_structure         295
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  185834
_atomic_positions_source_other               .

_transition_temperature     135
_experiment_temperature     88

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+ 1 1 . primary 5 .
mGM3+ 1 1 . primary 5 .

_exptl_crystal_magnetic_properties_details
;
NSD
Non standard parent space group Pbnm
Position structure is not given in the paper. Here that determined at 295K by another work and retrieved from the ICSD is used.
FM on the ab  plane (parent Pbnm setting)
A similar magnetic arrangement at 9.5K with observable moments for the Nd atoms is also reported (see #0.785)
;

_active_magnetic_irreps_details
;
1k magnetic structure
Irrep labels here are for the standard setting Pnma of the parent space group
Peculiar structure where two irreps are involved, one for the moment component along a, and the other one for the moment component along b. This combination of two irrep is needed in order to have a collinear arrangement within the ab plane for the V moments, as proposed in the model. 
;

_parent_space_group.name_H-M_alt  'P b n m'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'b,c,a;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,c,-b;0,0,0'

_space_group_magn.number_BNS  11.54
_space_group_magn.name_BNS  "P 2_1'/m' "
_space_group_magn.point_group_name  "2'/m'"
_space_group_magn.point_group_number  "5.5.16"
_cell_length_a                 5.45500
_cell_length_b                 5.57160
_cell_length_c                 7.74820
_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,-y,-z,+1 
3 -x,-y,z+1/2,-1 
4 x,y,-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
Nd1_1 Nd 0.99040 0.04980 0.25000 1
Nd1_2 Nd 0.49040 0.45020 0.75000 1
V1_1 V 0.50000 0.00000 0.00000 1
V1_2 V 0.00000 0.50000 0.00000 1
O1_1 O 0.58610 0.02100 0.75000 1
O1_2 O 0.08610 0.47900 0.25000 1
O2_1 O 0.70400 0.29470 0.04530 1
O2_2 O 0.20400 0.20530 0.95470 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 0.0 0.0 0.0 mx,my,0 0.0 ? ?
Nd1_2 0.0 0.0 0.0 mx,my,0 0.0 ? ?
V1_1 -0.48(2) -0.79(2) 0.0 mx,my,mz 0.92 ? ?
V1_2 0.48(2) 0.79(2) 0.0 mx,my,mz 0.92 ? ?

