The crystal structure described by NaNi2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Na(1) is bonded to six equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Na(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and three equivalent Ni(1) atoms to form ONa3Ni3 octahedra that share corners with three equivalent O(1)Na3Ni3 octahedra, corners with three equivalent O(2)Ni6 octahedra, edges with three equivalent O(2)Ni6 octahedra, and edges with nine equivalent O(1)Na3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to six equivalent Ni(1) atoms to form ONi6 octahedra that share corners with six equivalent O(1)Na3Ni3 octahedra, edges with six equivalent O(1)Na3Ni3 octahedra, and edges with six equivalent O(2)Ni6 octahedra. The corner-sharing octahedral tilt angles are 6°. is represented by the CIF card [CIF]
data_NaNi2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.009
_cell_length_b   3.009
_cell_length_c   7.720
_cell_angle_alpha   89.980
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   60.523
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  1.000  0.000  0.500  1.0
  Ni  Ni1  1  0.333  0.667  0.162  1.0
  Ni  Ni2  1  0.667  0.333  0.838  1.0
  O  O3  1  0.333  0.667  0.708  1.0
  O  O4  1  0.000  0.000  1.000  1.0
  O  O5  1  0.667  0.333  0.292  1.0
[/CIF]
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The crystal structure described by NaNi2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Na(1) is bonded to six equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Na(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and three equivalent Ni(1) atoms to form ONa3Ni3 octahedra that share corners with three equivalent O(1)Na3Ni3 octahedra, corners with three equivalent O(2)Ni6 octahedra, edges with three equivalent O(2)Ni6 octahedra, and edges with nine equivalent O(1)Na3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to six equivalent Ni(1) atoms to form ONi6 octahedra that share corners with six equivalent O(1)Na3Ni3 octahedra, edges with six equivalent O(1)Na3Ni3 octahedra, and edges with six equivalent O(2)Ni6 octahedra. The corner-sharing octahedral tilt angles are 6°. is represented by the CIF card [CIF]
data_NaNi2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.009
_cell_length_b   3.009
_cell_length_c   7.720
_cell_angle_alpha   89.980
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   60.523
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  1.000  0.000  0.500  1.0
  Ni  Ni1  1  0.333  0.667  0.162  1.0
  Ni  Ni2  1  0.667  0.333  0.838  1.0
  O  O3  1  0.333  0.667  0.708  1.0
  O  O4  1  0.000  0.000  1.000  1.0
  O  O5  1  0.667  0.333  0.292  1.0
[/CIF]
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