#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# preliminary mcif file provided by O. Garlea
# Date: 11/02/2021

data_5yOhtAoR
_audit_creation_date            2021-11-02
_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                    "Ba Nd2 Zn O5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys. Rev. Materials"
_citation_journal_volume        5
_citation_page_first            .
_citation_page_last             .
_citation_article_id            064418
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevMaterials.5.064418

loop_
_citation_author_name
"Y. Ishii"
"G. Sala"
"M. B. Stone"
"V. O. Garlea"
"S. Calder"
"J. Chen"
"H. K. Yoshida"
"S. Fukuoka"
"J. Yan"
"C. dela Cruz"
"M.-H. Du"
"D. S. Parker"
"H. Zhang"
"C. D. Batista"
"K. Yamaura"
"A. D. Christianson"

_temperature_position_structure         2.1
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            0.75

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     1.80
_experiment_temperature     0.75

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX2- 2 1 special-2 primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
A single-k can also describe the data. With a single k1 = (0.5 0.5 0), symmetry requires that the single Nd site of the parent structure split into two orbits. 
The single-k structure is described by the magnetic space group C_A m c a.  Refinements indicated a spin configuration with large moments on one Nd orbit, whereas the other had essentially a zero moment. Solutions of this type were rejected because no crystallographic distortion was detected in the neutron diffraction data indicating that the two Nd sites remain in identical chemical environments.
;


_active_magnetic_irreps_details
;
2k magnetic structure
k-maximal magnetic symmetry
;

_parent_space_group.name_H-M_alt  'I 4/m c m'
_parent_space_group.IT_number                       140
_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 0]
k2 [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  '1/2a+1/2b,-1/2a+1/2b,c;0,1/4,0'

_space_group_magn.number_BNS  130.433
_space_group_magn.name_BNS  "P_C 4/n c c"
_space_group_magn.point_group_name  "4/mmm1'"
_space_group_magn.point_group_number  "15.2.54"
_cell_length_a                 13.48220
_cell_length_b                 13.48220
_cell_length_c                 11.52960
_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 -y+1/2,x+1/2,z,+1 
3 y+1/2,-x+1/2,z,+1 
4 y,x+1/2,-z+1/2,+1 
5 -y,-x+1/2,-z+1/2,+1 
6 -x,-y,z,+1 
7 -x,y+1/2,-z+1/2,+1 
8 x,-y+1/2,-z+1/2,+1 
9 -x,-y+1/2,-z,+1 
10 y,-x+1/2,-z,+1 
11 -y,x+1/2,-z,+1 
12 -y+1/2,-x+1/2,z+1/2,+1 
13 y+1/2,x+1/2,z+1/2,+1 
14 x,y+1/2,-z,+1 
15 x,-y,z+1/2,+1 
16 -x,y,z+1/2,+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
Ba_1 Ba 0.00000 0.00000 0.25000 1
Ba_2 Ba 0.25000 0.25000 0.75000 1
Nd Nd 0.08680 0.33680 0.00000 1
Zn Zn 0.00000 0.25000 0.25000 1
O1_1 O 0.00000 0.00000 0.00000 1
O1_2 O 0.25000 0.25000 0.50000 1
O2 O 0.17735 0.42735 0.13120 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
Nd 1.34 -1.34 0.0 mx,my,0 1.9 ? ?

