The compound described by LiTiNiO4 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 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. 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 Ti(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.792
_cell_length_b   5.928
_cell_length_c   5.792
_cell_angle_alpha   118.133
_cell_angle_beta   88.367
_cell_angle_gamma   61.467
_symmetry_Int_Tables_number   1
_cell_volume   145.604
_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
  Li  Li0  1  0.131  0.250  0.119  1.0
  Li  Li1  1  0.869  0.750  0.881  1.0
  Ti  Ti2  1  1.000  1.000  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.254  0.536  0.269  1.0
  O  O7  1  0.267  0.964  0.710  1.0
  O  O8  1  0.733  0.036  0.290  1.0
  O  O9  1  0.746  0.464  0.731  1.0
  O  O10  1  0.261  0.992  0.275  1.0
  O  O11  1  0.716  0.508  0.248  1.0
  O  O12  1  0.739  0.008  0.725  1.0
  O  O13  1  0.284  0.492  0.752  1.0
[/CIF]
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The compound described by LiTiNiO4 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 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. 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 Ti(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTiNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.792
_cell_length_b   5.928
_cell_length_c   5.792
_cell_angle_alpha   118.133
_cell_angle_beta   88.367
_cell_angle_gamma   61.467
_symmetry_Int_Tables_number   1
_cell_volume   145.604
_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
  Li  Li0  1  0.131  0.250  0.119  1.0
  Li  Li1  1  0.869  0.750  0.881  1.0
  Ti  Ti2  1  1.000  1.000  0.500  1.0
  Ti  Ti3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.254  0.536  0.269  1.0
  O  O7  1  0.267  0.964  0.710  1.0
  O  O8  1  0.733  0.036  0.290  1.0
  O  O9  1  0.746  0.464  0.731  1.0
  O  O10  1  0.261  0.992  0.275  1.0
  O  O11  1  0.716  0.508  0.248  1.0
  O  O12  1  0.739  0.008  0.725  1.0
  O  O13  1  0.284  0.492  0.752  1.0
[/CIF]
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