The compound described by Li3Ti4O8 crystallizes in the monoclinic P2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and faces with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Li(3)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the third Ti site, Ti(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the fourth Ti site, Ti(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Ti(1), one Ti(2), and one Ti(4) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Ti(2), one Ti(3), and one Ti(4) atom to form a mixture of distorted edge and corner-sharing OLi2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ti(1), one Ti(3), and one Ti(4) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Ti(1), one Ti(2), and one Ti(3) atom to form a mixture of distorted edge and corner-sharing OLi2Ti3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li3Ti4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.802
_cell_length_b   4.939
_cell_length_c   4.986
_cell_angle_alpha   89.163
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   142.865
_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  0.070  0.000  0.500  1.0
  Li  Li1  1  0.743  0.500  0.000  1.0
  Li  Li2  1  0.237  0.500  0.000  1.0
  Ti  Ti3  1  0.759  0.500  0.500  1.0
  Ti  Ti4  1  0.515  0.000  0.000  1.0
  Ti  Ti5  1  0.285  0.500  0.500  1.0
  Ti  Ti6  1  0.007  0.000  0.000  1.0
  O  O7  1  0.768  0.813  0.220  1.0
  O  O8  1  0.259  0.816  0.223  1.0
  O  O9  1  0.019  0.318  0.274  1.0
  O  O10  1  0.768  0.187  0.780  1.0
  O  O11  1  0.259  0.184  0.777  1.0
  O  O12  1  0.516  0.326  0.259  1.0
  O  O13  1  0.516  0.674  0.741  1.0
  O  O14  1  0.019  0.682  0.726  1.0
[/CIF]
.
The compound described by Li3Ti4O8 crystallizes in the monoclinic P2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and faces with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and faces with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Li(3)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-52°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the third Ti site, Ti(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. In the fourth Ti site, Ti(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Ti(1), one Ti(2), and one Ti(4) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Ti(2), one Ti(3), and one Ti(4) atom to form a mixture of distorted edge and corner-sharing OLi2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ti(1), one Ti(3), and one Ti(4) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Ti(1), one Ti(2), and one Ti(3) atom to form a mixture of distorted edge and corner-sharing OLi2Ti3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li3Ti4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.802
_cell_length_b   4.939
_cell_length_c   4.986
_cell_angle_alpha   89.163
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   142.865
_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  0.070  0.000  0.500  1.0
  Li  Li1  1  0.743  0.500  0.000  1.0
  Li  Li2  1  0.237  0.500  0.000  1.0
  Ti  Ti3  1  0.759  0.500  0.500  1.0
  Ti  Ti4  1  0.515  0.000  0.000  1.0
  Ti  Ti5  1  0.285  0.500  0.500  1.0
  Ti  Ti6  1  0.007  0.000  0.000  1.0
  O  O7  1  0.768  0.813  0.220  1.0
  O  O8  1  0.259  0.816  0.223  1.0
  O  O9  1  0.019  0.318  0.274  1.0
  O  O10  1  0.768  0.187  0.780  1.0
  O  O11  1  0.259  0.184  0.777  1.0
  O  O12  1  0.516  0.326  0.259  1.0
  O  O13  1  0.516  0.674  0.741  1.0
  O  O14  1  0.019  0.682  0.726  1.0
[/CIF]
.