The material described by Li2Ni3BiO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one Bi(1) atom. In the second O site, O(2) is bonded to one Li(1) and three equivalent Ni(1) atoms to form distorted corner-sharing OLiNi3 tetrahedra. is represented by the CIF card [CIF]
data_Li2Ni3BiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.898
_cell_length_b   5.898
_cell_length_c   6.147
_cell_angle_alpha   61.332
_cell_angle_beta   118.668
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   154.142
_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
  Li  Li0  1  0.879  0.121  0.637  1.0
  Li  Li1  1  0.121  0.879  0.363  1.0
  Ni  Ni2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Bi  Bi5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.748  0.723  0.774  1.0
  O  O7  1  0.748  0.252  0.774  1.0
  O  O8  1  0.271  0.729  0.813  1.0
  O  O9  1  0.277  0.252  0.774  1.0
  O  O10  1  0.723  0.748  0.226  1.0
  O  O11  1  0.729  0.271  0.187  1.0
  O  O12  1  0.252  0.748  0.226  1.0
  O  O13  1  0.252  0.277  0.226  1.0
[/CIF]
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The material described by Li2Ni3BiO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one Bi(1) atom. In the second O site, O(2) is bonded to one Li(1) and three equivalent Ni(1) atoms to form distorted corner-sharing OLiNi3 tetrahedra. is represented by the CIF card [CIF]
data_Li2Ni3BiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.898
_cell_length_b   5.898
_cell_length_c   6.147
_cell_angle_alpha   61.332
_cell_angle_beta   118.668
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   154.142
_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
  Li  Li0  1  0.879  0.121  0.637  1.0
  Li  Li1  1  0.121  0.879  0.363  1.0
  Ni  Ni2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.500  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Bi  Bi5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.748  0.723  0.774  1.0
  O  O7  1  0.748  0.252  0.774  1.0
  O  O8  1  0.271  0.729  0.813  1.0
  O  O9  1  0.277  0.252  0.774  1.0
  O  O10  1  0.723  0.748  0.226  1.0
  O  O11  1  0.729  0.271  0.187  1.0
  O  O12  1  0.252  0.748  0.226  1.0
  O  O13  1  0.252  0.277  0.226  1.0
[/CIF]
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