#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/09/2023

data_5yOhtAoR
_audit_creation_date            2023-12-09
_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                    "Ba1 Nd2 Pt1 O5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW MATERIALS"
_citation_journal_volume        7
_citation_page_first            .
_citation_page_last             .
_citation_article_id            074407
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevMaterials.7.074407

loop_
_citation_author_name
"C. M. Pasco"
"B. K. Rai"
"M. Frontzek"
"G. Sala"
"M. B. Stone"
"B. C. Chakoumakos"
"V. O. Garlea"
"A. D. Christianson"
"A. F. May"

_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     1.9
_experiment_temperature     0.3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA5+ 2 2 general primary 4 .
mA2+A3+ 2 2 general primary 2 .

_exptl_crystal_magnetic_properties_details
;
NSD
The values of the angles of the moment spherical coordinates given in the article have been interchanged to make them consistent with the Figure depicting the spin arrangement.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two primary irreps are nvolved. The canting of the spins out of the xy plane correspond to the second physically irreducible irrep mA2+A3+. This canting decreases the symmetry from monoclinic to triclinic.
;

_parent_space_group.name_H-M_alt  'P 4/m b m'
_parent_space_group.IT_number                       127
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 1/2 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/2a+1/2c,-1/2a+1/2b,-a+b+c;0,0,0'


_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                 13.438(6)
_cell_length_b                 13.438(6)
_cell_length_c                 11.801(12)
_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 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z+1/2,+1 
3 x+1/2,y,z+1/2,+1 
4 x+1/2,y+1/2,z,+1 
5 x+1/2,y+1/2,z+1/2,-1 
6 x+1/2,y,z,-1 
7 x,y+1/2,z,-1 
8 x,y,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt1_1 Pt 0.00000 0.25000 0.00000 1
Pt1_2 Pt 0.25000 0.00000 0.00000 1
Nd1_1 Nd 0.0871(3) 0.3371(3) 0.25000 1
Nd1_2 Nd 0.1629(3) 0.0871(3) 0.25000 1
Ba1_1 Ba 0.00000 0.00000 0.00000 1
Ba1_2 Ba 0.25000 0.25000 0.00000 1
O1_1 O 0.3222(7) 0.5722(7) 0.1255 1
O1_2 O 0.6778(7) 0.9278(7) 0.1255 1
O1_3 O 0.9278(7) 0.3222(7) 0.1255 1
O1_4 O 0.5722(7) 0.6778(7) 0.1255 1
O2_1 O 0.00000 0.00000 0.25000 1
O2_2 O 0.25000 0.25000 0.25000 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 -1.15 -2.08 0.77 mx,my,mz 2.50 241 72
Nd1_2 -2.36 0.29 0.77 mx,my,mz 2.50 173 72

