#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:54:22
# Database entry: 0.78 NiN2O6
# Cif-like file for the case 0.78


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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 N2 O6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        90
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            134407
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevB.90.134407

loop_
_citation_author_name
"O.S. Volkova"
"V.V. Mazurenko"
"I.V. Solovyev"
"E.B. Deeva"
"I.V. Morozov"
"J.-Y. Lin"
"C.K. Wen"
"J.M. Chen"
"M. Abdel-Hafiez"
"A.N. Vasiliev"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               'Z. Kristallogr. 223 (2008) 408Ð417'

_transition_temperature     5.5
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 4 .

_exptl_crystal_magnetic_properties_details
;
Model proposed from ab-initio calculations (LSDA+U and HF)
Ferrimagnetic along c
;

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

_parent_space_group.name_H-M_alt  'R  -3'
_parent_space_group.IT_number                       148
_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;0,0,0'


_space_group_magn.number_BNS  148.17
_space_group_magn.name_BNS  "R  -3"
_space_group_magn.point_group_name  "-3"
_space_group_magn.point_group_number  "17.1.62"
_cell_length_a                 10.33200
_cell_length_b                 10.33200
_cell_length_c                 12.65800
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -y,x-y,z,+1
3 -x+y,-x,z,+1
4 -x,-y,-z,+1
5 y,-x+y,-z,+1
6 x-y,x,-z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/3,y+2/3,z+2/3,+1
3 x+2/3,y+1/3,z+1/3,+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 0.50000 0.00000 0.00000 1
Ni2 Ni 0.00000 0.00000 0.00000 1
N1 N 0.00000 0.00000 0.33438 1
N2 N 0.23127 0.27504 0.11656 1
O1 O 0.32590 0.54199 0.00114 1
O2 O 0.27215 0.36713 0.19133 1
O3 O 0.09997 0.16768 0.11332 1
O4 O 0.32302 0.29130 0.04577 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 0.85 1.51 -0.25 mx,my,mz
Ni2 0.0 0.0 1.33 0,0,mz

