#Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/08/2018 15:56:39
# Database entry: 0.4 NiCr2O4
# Cif-like file for the case 0.4


data_5yOhtAoR
_audit_creation_date            2018-06-08
_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                    'Ni Cr2 O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Phys. Soc Jpn"
_citation_journal_volume        73
_citation_page_first            2539
_citation_page_last             ?
_citation_article_id            .
_citation_year                  2004
_citation_DOI                   ?

loop_
_citation_author_name
"Tomiyasu, K."

_atomic_positions_source_database_code_ICSD   280061
_atomic_positions_source_other               "."

_transition_temperature     74
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5+ 2 2 special primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
collinear intermediate ferrimagnetic phase based on a model from
Bertaut&Dulac, Acta Cryst. (1972). A28, 580  and Acta Cryst. A 36 (1980) 157.
Structural distortion to orthorhombic Fddd symmetry consistent with magnetic symmetry recently observed (Phys. Rev. (2012) B86, 054406)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (9 possible)
;

_parent_space_group.name_H-M_alt  'I  4_1/a  m  d'
_parent_space_group.IT_number                       141
_parent_space_group.transform_Pp_abc  'a,b,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,a+b;1/2,1,1/2'


_space_group_magn.number_BNS  70.530
_space_group_magn.name_BNS  "F  d'  d'  d"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 5.81020
_cell_length_b                 5.81020
_cell_length_c                 8.48060
_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+3/4,x+1/4,-z+3/4,+1 
3 -x,-y,-z,+1 
4 -y+1/4,-x+3/4,z+1/4,+1 
5 -y+1/4,-x+1/4,-z+3/4,-1 
6 -x,-y+1/2,z,-1 
7 y+3/4,x+3/4,z+1/4,-1 
8 x,y+1/2,-z,-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+1/2,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni1 Ni 0.00000 0.25000 0.37500 1
Cr1 Cr 0.00000 0.00000 0.00000 1
O1 O 0.00000 0.98210 0.23370 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
Ni1 1.16 1.16 0.0 mx,mx,0
Cr1 -0.99 -0.99 0.0 mx,my,mz

