The material described by LiTi2O4 crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with four equivalent Ti(2)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-23°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-24°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a square co-planar geometry to one Li(1), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. is represented by the CIF card [CIF]
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.349
_cell_length_b   5.349
_cell_length_c   5.349
_cell_angle_alpha   137.950
_cell_angle_beta   135.337
_cell_angle_gamma   63.012
_symmetry_Int_Tables_number   1
_cell_volume   71.161
_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  0.676  0.676  0.000  1.0
  Ti  Ti1  1  0.387  0.887  0.500  1.0
  Ti  Ti2  1  0.109  0.109  0.000  1.0
  O  O3  1  0.344  0.344  0.000  1.0
  O  O4  1  0.894  0.894  0.000  1.0
  O  O5  1  0.605  0.105  0.500  1.0
  O  O6  1  0.153  0.653  0.500  1.0
[/CIF]
.
The material described by LiTi2O4 crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with four equivalent Ti(2)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-23°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-24°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a square co-planar geometry to one Li(1), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of corner and edge-sharing OLi2Ti3 trigonal bipyramids. is represented by the CIF card [CIF]
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.349
_cell_length_b   5.349
_cell_length_c   5.349
_cell_angle_alpha   137.950
_cell_angle_beta   135.337
_cell_angle_gamma   63.012
_symmetry_Int_Tables_number   1
_cell_volume   71.161
_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  0.676  0.676  0.000  1.0
  Ti  Ti1  1  0.387  0.887  0.500  1.0
  Ti  Ti2  1  0.109  0.109  0.000  1.0
  O  O3  1  0.344  0.344  0.000  1.0
  O  O4  1  0.894  0.894  0.000  1.0
  O  O5  1  0.605  0.105  0.500  1.0
  O  O6  1  0.153  0.653  0.500  1.0
[/CIF]
.