The material structure described by LiTi2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form TiO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Li(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), one Ti(1), and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.947
_cell_length_b   5.947
_cell_length_c   5.947
_cell_angle_alpha   120.866
_cell_angle_beta   119.332
_cell_angle_gamma   89.833
_symmetry_Int_Tables_number   1
_cell_volume   148.455
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Ti  Ti2  1  0.869  0.119  0.750  1.0
  Ti  Ti3  1  0.131  0.881  0.250  1.0
  Ti  Ti4  1  0.500  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.258  0.751  0.507  1.0
  O  O7  1  0.745  0.751  0.993  1.0
  O  O8  1  0.264  0.767  0.003  1.0
  O  O9  1  0.742  0.249  0.493  1.0
  O  O10  1  0.736  0.739  0.503  1.0
  O  O11  1  0.255  0.249  0.007  1.0
  O  O12  1  0.264  0.261  0.497  1.0
  O  O13  1  0.736  0.233  0.997  1.0
[/CIF]
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The material structure described by LiTi2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ti(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form TiO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-58°. In the second Ti site, Ti(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O4 tetrahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Li(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), one Ti(1), and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one Ti(2) atom. is represented by the CIF file [CIF]
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.947
_cell_length_b   5.947
_cell_length_c   5.947
_cell_angle_alpha   120.866
_cell_angle_beta   119.332
_cell_angle_gamma   89.833
_symmetry_Int_Tables_number   1
_cell_volume   148.455
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Ti  Ti2  1  0.869  0.119  0.750  1.0
  Ti  Ti3  1  0.131  0.881  0.250  1.0
  Ti  Ti4  1  0.500  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.258  0.751  0.507  1.0
  O  O7  1  0.745  0.751  0.993  1.0
  O  O8  1  0.264  0.767  0.003  1.0
  O  O9  1  0.742  0.249  0.493  1.0
  O  O10  1  0.736  0.739  0.503  1.0
  O  O11  1  0.255  0.249  0.007  1.0
  O  O12  1  0.264  0.261  0.497  1.0
  O  O13  1  0.736  0.233  0.997  1.0
[/CIF]
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