The crystal structure described by LiTi4O8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share 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. In the second Ti site, Ti(2) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. 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(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LiTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.936
_cell_length_b   5.936
_cell_length_c   5.936
_cell_angle_alpha   60.646
_cell_angle_beta   60.646
_cell_angle_gamma   60.646
_symmetry_Int_Tables_number   1
_cell_volume   150.085
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.500  0.000  1.0
  Ti  Ti2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.240  0.789  0.240  1.0
  O  O6  1  0.789  0.240  0.240  1.0
  O  O7  1  0.760  0.760  0.211  1.0
  O  O8  1  0.235  0.235  0.235  1.0
  O  O9  1  0.765  0.765  0.765  1.0
  O  O10  1  0.240  0.240  0.789  1.0
  O  O11  1  0.211  0.760  0.760  1.0
  O  O12  1  0.760  0.211  0.760  1.0
[/CIF]
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The crystal structure described by LiTi4O8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share 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. In the second Ti site, Ti(2) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. 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(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LiTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.936
_cell_length_b   5.936
_cell_length_c   5.936
_cell_angle_alpha   60.646
_cell_angle_beta   60.646
_cell_angle_gamma   60.646
_symmetry_Int_Tables_number   1
_cell_volume   150.085
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.500  0.000  1.0
  Ti  Ti2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.240  0.789  0.240  1.0
  O  O6  1  0.789  0.240  0.240  1.0
  O  O7  1  0.760  0.760  0.211  1.0
  O  O8  1  0.235  0.235  0.235  1.0
  O  O9  1  0.765  0.765  0.765  1.0
  O  O10  1  0.240  0.240  0.789  1.0
  O  O11  1  0.211  0.760  0.760  1.0
  O  O12  1  0.760  0.211  0.760  1.0
[/CIF]
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