#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/03/2024 15:04:27
# From a file provided by V. O. Garlea

data_5yOhtAoR
_audit_creation_date            2024-05-03
_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                    "Na3 Ni2 Bi1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        52
_citation_page_first            13605
_citation_page_last             13611
_citation_article_id            .
_citation_year                  2013
_citation_DOI                   10.1021/ic402131e

loop_
_citation_author_name
"E. M. Seibel"
"J. H. Roudebush"
"Hui Wu"
"Q. Huang"
"M. N. Ali"
"H. Ji"
"R. J. Cava"

_temperature_position_structure         300
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     10.4
_experiment_temperature     2.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY2- 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 300K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'C 2/m'
_parent_space_group.IT_number                       12
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 1 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/4,1/4,0'


_space_group_magn.number_BNS  11.57
_space_group_magn.name_BNS  "P_C 2_1/m"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 5.39980
_cell_length_b                 9.35180
_cell_length_c                 5.68000
_cell_angle_alpha              90.00
_cell_angle_beta               108.56
_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+1/2,-z,+1 
3 -x+1/2,-y+1/2,-z,+1 
4 x,-y,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 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1 Na 0.00000 0.50000 0.50000 1.
Na2 Na 0.00000 0.83600 0.50000 1.
O1 O 0.22630 0.84030 0.20390 1.
O2 O 0.74860 0.00000 0.21300 1.
Bi1 Bi 0.00000 0.00000 0.00000 0.6382
Ni1 Ni 0.00000 0.66666 0.00000 0.8191
Ni2 Ni 0.00000 0.00000 0.00000 0.3618
Bi2 Bi 0.00000 0.66666 0.00000 0.1809

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
Ni1 0.71 0.0 2.32 mx,0,mz 2.2(1) ? ?

