The material structure described by NaNi2BiO6 crystallizes in the trigonal R3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ni(1), one Ni(2), and one Bi(1) atom. In the second O site, O(2) is bonded to one Na(1), one Ni(1), one Ni(2), and one Bi(1) atom to form a mixture of distorted edge and corner-sharing ONaNi2Bi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNi2BiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.319
_cell_length_b   5.319
_cell_length_c   5.319
_cell_angle_alpha   60.137
_cell_angle_beta   60.137
_cell_angle_gamma   60.137
_symmetry_Int_Tables_number   1
_cell_volume   106.732
_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  0.270  0.270  0.270  1.0
  Ni  Ni1  1  0.007  0.007  0.007  1.0
  Ni  Ni2  1  0.507  0.507  0.507  1.0
  Bi  Bi3  1  0.783  0.783  0.783  1.0
  O  O4  1  0.748  0.344  0.165  1.0
  O  O5  1  0.165  0.748  0.344  1.0
  O  O6  1  0.344  0.165  0.748  1.0
  O  O7  1  0.674  0.837  0.230  1.0
  O  O8  1  0.837  0.230  0.674  1.0
  O  O9  1  0.230  0.674  0.837  1.0
[/CIF]
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The material structure described by NaNi2BiO6 crystallizes in the trigonal R3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 27-29°. Bi(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ni(1), one Ni(2), and one Bi(1) atom. In the second O site, O(2) is bonded to one Na(1), one Ni(1), one Ni(2), and one Bi(1) atom to form a mixture of distorted edge and corner-sharing ONaNi2Bi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNi2BiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.319
_cell_length_b   5.319
_cell_length_c   5.319
_cell_angle_alpha   60.137
_cell_angle_beta   60.137
_cell_angle_gamma   60.137
_symmetry_Int_Tables_number   1
_cell_volume   106.732
_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  0.270  0.270  0.270  1.0
  Ni  Ni1  1  0.007  0.007  0.007  1.0
  Ni  Ni2  1  0.507  0.507  0.507  1.0
  Bi  Bi3  1  0.783  0.783  0.783  1.0
  O  O4  1  0.748  0.344  0.165  1.0
  O  O5  1  0.165  0.748  0.344  1.0
  O  O6  1  0.344  0.165  0.748  1.0
  O  O7  1  0.674  0.837  0.230  1.0
  O  O8  1  0.837  0.230  0.674  1.0
  O  O9  1  0.230  0.674  0.837  1.0
[/CIF]
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