The material structure described by NaNiO2 is H-Phase structured and crystallizes in the triclinic P-1 space group. Na(1) is bonded to six O(1,1) atoms to form distorted NaO6 pentagonal pyramids that share corners with six Ni(1,1)O6 octahedra; edges with six Ni(1,1)O6 octahedra; and edges with six equivalent Na(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 11-14°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Na(1)O6 pentagonal pyramids, edges with six equivalent Ni(1)O6 octahedra, and edges with six equivalent Na(1)O6 pentagonal pyramids. In the second Ni site, Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Na(1)O6 pentagonal pyramids, edges with six equivalent Ni(1)O6 octahedra, and edges with six equivalent Na(1)O6 pentagonal pyramids. 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 a mixture of edge, corner, and face-sharing ONa3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. In the second O site, O(1) is bonded to three equivalent Na(1) and three equivalent Ni(1) atoms to form a mixture of edge, corner, and face-sharing ONa3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. is represented by the CIF file [CIF]
data_NaNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.971
_cell_length_b   3.040
_cell_length_c   10.697
_cell_angle_alpha   87.760
_cell_angle_beta   91.140
_cell_angle_gamma   120.936
_symmetry_Int_Tables_number   1
_cell_volume   82.814
_cell_formula_units_Z   2
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  0.674  0.336  0.250  1.0
  Na  Na1  1  0.326  0.663  0.750  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  1.000  1.000  0.000  1.0
  O  O4  1  0.357  0.655  0.402  1.0
  O  O5  1  0.644  0.346  0.598  1.0
  O  O6  1  0.644  0.299  0.902  1.0
  O  O7  1  0.355  0.700  0.098  1.0
[/CIF]
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The material structure described by NaNiO2 is H-Phase structured and crystallizes in the triclinic P-1 space group. Na(1) is bonded to six O(1,1) atoms to form distorted NaO6 pentagonal pyramids that share corners with six Ni(1,1)O6 octahedra; edges with six Ni(1,1)O6 octahedra; and edges with six equivalent Na(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 11-14°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Na(1)O6 pentagonal pyramids, edges with six equivalent Ni(1)O6 octahedra, and edges with six equivalent Na(1)O6 pentagonal pyramids. In the second Ni site, Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Na(1)O6 pentagonal pyramids, edges with six equivalent Ni(1)O6 octahedra, and edges with six equivalent Na(1)O6 pentagonal pyramids. 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 a mixture of edge, corner, and face-sharing ONa3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. In the second O site, O(1) is bonded to three equivalent Na(1) and three equivalent Ni(1) atoms to form a mixture of edge, corner, and face-sharing ONa3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. is represented by the CIF file [CIF]
data_NaNiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.971
_cell_length_b   3.040
_cell_length_c   10.697
_cell_angle_alpha   87.760
_cell_angle_beta   91.140
_cell_angle_gamma   120.936
_symmetry_Int_Tables_number   1
_cell_volume   82.814
_cell_formula_units_Z   2
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  0.674  0.336  0.250  1.0
  Na  Na1  1  0.326  0.663  0.750  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  1.000  1.000  0.000  1.0
  O  O4  1  0.357  0.655  0.402  1.0
  O  O5  1  0.644  0.346  0.598  1.0
  O  O6  1  0.644  0.299  0.902  1.0
  O  O7  1  0.355  0.700  0.098  1.0
[/CIF]
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