#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 23/05/2020

data_5yOhtAoR
_audit_creation_date            2020-05-23
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Physica C"
_citation_journal_volume        177
_citation_page_first            294
_citation_page_last             296
_citation_article_id            ?
_citation_year                  1991
_citation_DOI                   10.1016/0921-4534(91)90482-E

loop_
_citation_author_name
"T. Chattopadhyay"
"P. Brown"
"U. Kobler"




_atomic_positions_source_database_code_ICSD  69886
_atomic_positions_source_other               .

_transition_temperature  30
_experiment_temperature  0.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX4+  2  1  .  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NSD
Cu moment: 0.47(8)
Nd moment: 1.3(1)
Magnetic transitions at 245K, 75K and 30K
Here is the magnetic structure of Phase III, below 30K, See also Matsuda et al. Phys. Rev. B 42, 10098 (1990)
For phase II, beltween 75K and 30K, see #1.407.
For phase I, between 245K and 75K see #1.408
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible)
1-dim small irrep as primary.
The active irrep has two k-vectors and only one is involved. It is warned that an alternative non-collinear tetragonal arrangement involving the two k-vectors and with equal moment moduli can equally fit the data (see #2.6)
;

_parent_space_group.name_H-M_alt  'I 4/m m m'
_parent_space_group.IT_number                       139
_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]

_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,1/2a+1/2b;1/8,7/8,1/4'



_space_group_magn.number_BNS  66.500
_space_group_magn.name_BNS  "C_A c c m"
_cell_length_a             7.87000
_cell_length_b             7.87000
_cell_length_c             12.14000
_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+1/2,-y,z,+1
3 -y+1/4,-x+1/4,-z+1/2,+1
4 y+1/4,x+3/4,-z+1/2,+1
5 -x+1/4,-y+3/4,-z+1/2,+1
6 x+1/4,y+1/4,-z+1/2,+1
7 y+1/2,x,z,+1
8 -y,-x,z,+1

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nd1 Nd 0.00000 0.00000 0.35160
Cu1 Cu 0.00000 0.00000 0.00000
O1 O 0.00000 0.25000 0.00000
O2 O 0.00000 0.25000 0.25000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Nd1 0.92 0.92 0.0 mx,mx,0
Cu1 0.33 0.33 0.0 mx,mx,0

