The material structure described by Li2NiTi3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Li2Ti3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.972
_cell_length_b   5.972
_cell_length_c   5.979
_cell_angle_alpha   89.997
_cell_angle_beta   119.963
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   150.856
_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  0.758  0.879  0.638  1.0
  Li  Li1  1  0.242  0.121  0.362  1.0
  Ni  Ni2  1  1.000  0.500  0.500  1.0
  O  O3  1  0.479  0.739  0.218  1.0
  O  O4  1  0.521  0.261  0.782  1.0
  O  O5  1  0.036  0.746  0.782  1.0
  O  O6  1  0.036  0.290  0.782  1.0
  O  O7  1  0.492  0.746  0.782  1.0
  O  O8  1  0.508  0.254  0.218  1.0
  O  O9  1  0.964  0.710  0.218  1.0
  O  O10  1  0.964  0.254  0.218  1.0
  Ti  Ti11  1  0.000  0.500  0.000  1.0
  Ti  Ti12  1  0.500  1.000  0.000  1.0
  Ti  Ti13  1  0.500  0.500  1.000  1.0
[/CIF]
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The material structure described by Li2NiTi3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Ni(1) is bonded to six equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Ti(1) atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Li2Ti3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.972
_cell_length_b   5.972
_cell_length_c   5.979
_cell_angle_alpha   89.997
_cell_angle_beta   119.963
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   150.856
_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  0.758  0.879  0.638  1.0
  Li  Li1  1  0.242  0.121  0.362  1.0
  Ni  Ni2  1  1.000  0.500  0.500  1.0
  O  O3  1  0.479  0.739  0.218  1.0
  O  O4  1  0.521  0.261  0.782  1.0
  O  O5  1  0.036  0.746  0.782  1.0
  O  O6  1  0.036  0.290  0.782  1.0
  O  O7  1  0.492  0.746  0.782  1.0
  O  O8  1  0.508  0.254  0.218  1.0
  O  O9  1  0.964  0.710  0.218  1.0
  O  O10  1  0.964  0.254  0.218  1.0
  Ti  Ti11  1  0.000  0.500  0.000  1.0
  Ti  Ti12  1  0.500  1.000  0.000  1.0
  Ti  Ti13  1  0.500  0.500  1.000  1.0
[/CIF]
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