The compound described by Li3Ti4O8 crystallizes in the trigonal R-3m 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(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. 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 corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Ti site, Ti(2) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(2), and two equivalent Ti(1) atoms to form OLi2Ti3 square pyramids that share corners with nine equivalent O(1)Li2Ti3 square pyramids, edges with four equivalent O(2)Li3Ti3 octahedra, and edges with four equivalent O(1)Li2Ti3 square pyramids. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share corners with six equivalent O(2)Li3Ti3 octahedra and edges with twelve equivalent O(1)Li2Ti3 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3Ti4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.985
_cell_length_b   5.985
_cell_length_c   5.985
_cell_angle_alpha   59.575
_cell_angle_beta   59.575
_cell_angle_gamma   59.575
_symmetry_Int_Tables_number   1
_cell_volume   150.118
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.762  0.222  0.762  1.0
  O  O8  1  0.755  0.755  0.755  1.0
  O  O9  1  0.238  0.238  0.778  1.0
  O  O10  1  0.222  0.762  0.762  1.0
  O  O11  1  0.778  0.238  0.238  1.0
  O  O12  1  0.762  0.762  0.222  1.0
  O  O13  1  0.245  0.245  0.245  1.0
  O  O14  1  0.238  0.778  0.238  1.0
[/CIF]
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The compound described by Li3Ti4O8 crystallizes in the trigonal R-3m 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(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. 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 corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the second Ti site, Ti(2) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ti(2), and two equivalent Ti(1) atoms to form OLi2Ti3 square pyramids that share corners with nine equivalent O(1)Li2Ti3 square pyramids, edges with four equivalent O(2)Li3Ti3 octahedra, and edges with four equivalent O(1)Li2Ti3 square pyramids. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share corners with six equivalent O(2)Li3Ti3 octahedra and edges with twelve equivalent O(1)Li2Ti3 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3Ti4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.985
_cell_length_b   5.985
_cell_length_c   5.985
_cell_angle_alpha   59.575
_cell_angle_beta   59.575
_cell_angle_gamma   59.575
_symmetry_Int_Tables_number   1
_cell_volume   150.118
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  Ti  Ti6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.762  0.222  0.762  1.0
  O  O8  1  0.755  0.755  0.755  1.0
  O  O9  1  0.238  0.238  0.778  1.0
  O  O10  1  0.222  0.762  0.762  1.0
  O  O11  1  0.778  0.238  0.238  1.0
  O  O12  1  0.762  0.762  0.222  1.0
  O  O13  1  0.245  0.245  0.245  1.0
  O  O14  1  0.238  0.778  0.238  1.0
[/CIF]
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