The crystal structure described by LiTi2O4 crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. 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 Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent O sites. In the first O site, O(1) 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 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.960
_cell_length_b   5.960
_cell_length_c   5.960
_cell_angle_alpha   120.198
_cell_angle_beta   119.583
_cell_angle_gamma   90.191
_symmetry_Int_Tables_number   1
_cell_volume   149.961
_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  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.220  0.237  0.983  1.0
  O  O7  1  0.755  0.237  0.517  1.0
  O  O8  1  0.240  0.212  0.472  1.0
  O  O9  1  0.760  0.232  0.972  1.0
  O  O10  1  0.240  0.768  0.028  1.0
  O  O11  1  0.760  0.788  0.528  1.0
  O  O12  1  0.245  0.763  0.483  1.0
  O  O13  1  0.780  0.763  0.017  1.0
[/CIF]
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The crystal structure described by LiTi2O4 crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. 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 Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent O sites. In the first O site, O(1) 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 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.960
_cell_length_b   5.960
_cell_length_c   5.960
_cell_angle_alpha   120.198
_cell_angle_beta   119.583
_cell_angle_gamma   90.191
_symmetry_Int_Tables_number   1
_cell_volume   149.961
_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  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Ti  Ti2  1  0.500  0.000  0.500  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  Ti  Ti4  1  0.000  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.220  0.237  0.983  1.0
  O  O7  1  0.755  0.237  0.517  1.0
  O  O8  1  0.240  0.212  0.472  1.0
  O  O9  1  0.760  0.232  0.972  1.0
  O  O10  1  0.240  0.768  0.028  1.0
  O  O11  1  0.760  0.788  0.528  1.0
  O  O12  1  0.245  0.763  0.483  1.0
  O  O13  1  0.780  0.763  0.017  1.0
[/CIF]
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