The material described by LiTi4O8 crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(2), one O(5), one O(6), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(6), and two equivalent O(7) atoms. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(4), one O(7), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 6-28°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(7), one O(8), and two equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 6-24°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-27°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Ti(2) atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent O(5)LiTi4 trigonal bipyramids, corners with two equivalent O(2)LiTi3 trigonal pyramids, and edges with two equivalent O(7)Ti4 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the fifth O site, O(5) is bonded to one Li(1), one Ti(1), one Ti(4), and two equivalent Ti(3) atoms to form distorted OLiTi4 trigonal bipyramids that share corners with two equivalent O(5)LiTi4 trigonal bipyramids, corners with two equivalent O(2)LiTi3 trigonal pyramids, and edges with two equivalent O(7)Ti4 trigonal pyramids. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Li(1), one Ti(1), and one Ti(4) atom. In the seventh O site, O(7) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form OTi4 trigonal pyramids that share corners with two equivalent O(7)Ti4 trigonal pyramids, edges with two equivalent O(5)LiTi4 trigonal bipyramids, and edges with two equivalent O(2)LiTi3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(4) atoms. is represented by the CIF card [CIF]
data_LiTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.831
_cell_length_b   6.528
_cell_length_c   6.633
_cell_angle_alpha   106.195
_cell_angle_beta   90.002
_cell_angle_gamma   107.067
_symmetry_Int_Tables_number   1
_cell_volume   151.664
_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  0.315  0.631  0.992  1.0
  Ti  Ti1  1  0.194  0.389  0.285  1.0
  Ti  Ti2  1  0.901  0.801  0.300  1.0
  Ti  Ti3  1  0.798  0.596  0.696  1.0
  Ti  Ti4  1  0.097  0.193  0.699  1.0
  O  O5  1  0.941  0.881  0.636  1.0
  O  O6  1  0.362  0.724  0.296  1.0
  O  O7  1  0.857  0.713  0.994  1.0
  O  O8  1  0.057  0.115  0.363  1.0
  O  O9  1  0.265  0.530  0.671  1.0
  O  O10  1  0.148  0.296  0.003  1.0
  O  O11  1  0.736  0.471  0.353  1.0
  O  O12  1  0.632  0.264  0.692  1.0
[/CIF]
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The material described by LiTi4O8 crystallizes in the monoclinic Cm space group. Li(1) is bonded to one O(2), one O(5), one O(6), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(6), and two equivalent O(7) atoms. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(4), one O(7), and two equivalent O(2) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 6-28°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(7), one O(8), and two equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 6-24°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-27°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Ti(2) atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent O(5)LiTi4 trigonal bipyramids, corners with two equivalent O(2)LiTi3 trigonal pyramids, and edges with two equivalent O(7)Ti4 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the fifth O site, O(5) is bonded to one Li(1), one Ti(1), one Ti(4), and two equivalent Ti(3) atoms to form distorted OLiTi4 trigonal bipyramids that share corners with two equivalent O(5)LiTi4 trigonal bipyramids, corners with two equivalent O(2)LiTi3 trigonal pyramids, and edges with two equivalent O(7)Ti4 trigonal pyramids. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Li(1), one Ti(1), and one Ti(4) atom. In the seventh O site, O(7) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form OTi4 trigonal pyramids that share corners with two equivalent O(7)Ti4 trigonal pyramids, edges with two equivalent O(5)LiTi4 trigonal bipyramids, and edges with two equivalent O(2)LiTi3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(4) atoms. is represented by the CIF card [CIF]
data_LiTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.831
_cell_length_b   6.528
_cell_length_c   6.633
_cell_angle_alpha   106.195
_cell_angle_beta   90.002
_cell_angle_gamma   107.067
_symmetry_Int_Tables_number   1
_cell_volume   151.664
_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  0.315  0.631  0.992  1.0
  Ti  Ti1  1  0.194  0.389  0.285  1.0
  Ti  Ti2  1  0.901  0.801  0.300  1.0
  Ti  Ti3  1  0.798  0.596  0.696  1.0
  Ti  Ti4  1  0.097  0.193  0.699  1.0
  O  O5  1  0.941  0.881  0.636  1.0
  O  O6  1  0.362  0.724  0.296  1.0
  O  O7  1  0.857  0.713  0.994  1.0
  O  O8  1  0.057  0.115  0.363  1.0
  O  O9  1  0.265  0.530  0.671  1.0
  O  O10  1  0.148  0.296  0.003  1.0
  O  O11  1  0.736  0.471  0.353  1.0
  O  O12  1  0.632  0.264  0.692  1.0
[/CIF]
.