The material structure described by Li4Ti5O12 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the second Li site, Li(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with three equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted OLiTi3 tetrahedra that share  a cornercorner with one O(6)LiTi3 tetrahedra, corners with three equivalent O(3)Li2Ti2 trigonal pyramids,  an edgeedge with one O(1)LiTi3 tetrahedra, and edges with two equivalent O(6)LiTi3 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Ti(2), and one Ti(3) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Ti(1), and one Ti(2) atom to form distorted OLi2Ti2 trigonal pyramids that share corners with three equivalent O(1)LiTi3 tetrahedra, corners with three equivalent O(6)LiTi3 tetrahedra, and corners with two equivalent O(3)Li2Ti2 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Ti(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted OLiTi3 tetrahedra that share  a cornercorner with one O(1)LiTi3 tetrahedra, corners with three equivalent O(3)Li2Ti2 trigonal pyramids,  an edgeedge with one O(6)LiTi3 tetrahedra, and edges with two equivalent O(1)LiTi3 tetrahedra. is represented by the CIF file [CIF]
data_Li4Ti5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   5.896
_cell_length_c   13.169
_cell_angle_alpha   77.400
_cell_angle_beta   77.400
_cell_angle_gamma   89.810
_symmetry_Int_Tables_number   1
_cell_volume   435.532
_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  0.302  0.037  0.916  1.0
  Li  Li1  1  0.629  0.371  0.250  1.0
  Li  Li2  1  0.037  0.302  0.416  1.0
  Li  Li3  1  0.963  0.698  0.584  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.371  0.629  0.750  1.0
  Li  Li6  1  0.698  0.963  0.084  1.0
  Li  Li7  1  1.000  0.500  0.000  1.0
  Ti  Ti8  1  0.157  0.666  0.162  1.0
  Ti  Ti9  1  0.171  0.162  0.657  1.0
  Ti  Ti10  1  0.500  0.500  0.000  1.0
  Ti  Ti11  1  0.666  0.157  0.662  1.0
  Ti  Ti12  1  0.838  0.829  0.843  1.0
  Ti  Ti13  1  0.843  0.334  0.838  1.0
  Ti  Ti14  1  0.829  0.838  0.343  1.0
  Ti  Ti15  1  0.162  0.171  0.157  1.0
  Ti  Ti16  1  0.334  0.843  0.338  1.0
  Ti  Ti17  1  0.500  0.500  0.500  1.0
  O  O18  1  0.089  0.619  0.323  1.0
  O  O19  1  0.261  0.259  0.511  1.0
  O  O20  1  0.414  0.951  0.669  1.0
  O  O21  1  0.582  0.602  0.342  1.0
  O  O22  1  0.724  0.258  0.513  1.0
  O  O23  1  0.619  0.089  0.823  1.0
  O  O24  1  0.602  0.582  0.842  1.0
  O  O25  1  0.742  0.276  0.987  1.0
  O  O26  1  0.741  0.739  0.989  1.0
  O  O27  1  0.914  0.939  0.672  1.0
  O  O28  1  0.049  0.586  0.831  1.0
  O  O29  1  0.061  0.086  0.828  1.0
  O  O30  1  0.951  0.414  0.169  1.0
  O  O31  1  0.939  0.914  0.172  1.0
  O  O32  1  0.086  0.061  0.328  1.0
  O  O33  1  0.258  0.724  0.013  1.0
  O  O34  1  0.259  0.261  0.011  1.0
  O  O35  1  0.381  0.911  0.177  1.0
  O  O36  1  0.398  0.418  0.158  1.0
  O  O37  1  0.276  0.742  0.487  1.0
  O  O38  1  0.586  0.049  0.331  1.0
  O  O39  1  0.418  0.398  0.658  1.0
  O  O40  1  0.739  0.741  0.489  1.0
  O  O41  1  0.911  0.381  0.677  1.0
[/CIF]
.
The material structure described by Li4Ti5O12 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the second Li site, Li(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with three equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted OLiTi3 tetrahedra that share  a cornercorner with one O(6)LiTi3 tetrahedra, corners with three equivalent O(3)Li2Ti2 trigonal pyramids,  an edgeedge with one O(1)LiTi3 tetrahedra, and edges with two equivalent O(6)LiTi3 tetrahedra. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Ti(2), and one Ti(3) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Ti(1), and one Ti(2) atom to form distorted OLi2Ti2 trigonal pyramids that share corners with three equivalent O(1)LiTi3 tetrahedra, corners with three equivalent O(6)LiTi3 tetrahedra, and corners with two equivalent O(3)Li2Ti2 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Ti(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Ti(1), and two equivalent Ti(2) atoms to form distorted OLiTi3 tetrahedra that share  a cornercorner with one O(1)LiTi3 tetrahedra, corners with three equivalent O(3)Li2Ti2 trigonal pyramids,  an edgeedge with one O(6)LiTi3 tetrahedra, and edges with two equivalent O(1)LiTi3 tetrahedra. is represented by the CIF file [CIF]
data_Li4Ti5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.896
_cell_length_b   5.896
_cell_length_c   13.169
_cell_angle_alpha   77.400
_cell_angle_beta   77.400
_cell_angle_gamma   89.810
_symmetry_Int_Tables_number   1
_cell_volume   435.532
_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  0.302  0.037  0.916  1.0
  Li  Li1  1  0.629  0.371  0.250  1.0
  Li  Li2  1  0.037  0.302  0.416  1.0
  Li  Li3  1  0.963  0.698  0.584  1.0
  Li  Li4  1  0.500  0.000  0.500  1.0
  Li  Li5  1  0.371  0.629  0.750  1.0
  Li  Li6  1  0.698  0.963  0.084  1.0
  Li  Li7  1  1.000  0.500  0.000  1.0
  Ti  Ti8  1  0.157  0.666  0.162  1.0
  Ti  Ti9  1  0.171  0.162  0.657  1.0
  Ti  Ti10  1  0.500  0.500  0.000  1.0
  Ti  Ti11  1  0.666  0.157  0.662  1.0
  Ti  Ti12  1  0.838  0.829  0.843  1.0
  Ti  Ti13  1  0.843  0.334  0.838  1.0
  Ti  Ti14  1  0.829  0.838  0.343  1.0
  Ti  Ti15  1  0.162  0.171  0.157  1.0
  Ti  Ti16  1  0.334  0.843  0.338  1.0
  Ti  Ti17  1  0.500  0.500  0.500  1.0
  O  O18  1  0.089  0.619  0.323  1.0
  O  O19  1  0.261  0.259  0.511  1.0
  O  O20  1  0.414  0.951  0.669  1.0
  O  O21  1  0.582  0.602  0.342  1.0
  O  O22  1  0.724  0.258  0.513  1.0
  O  O23  1  0.619  0.089  0.823  1.0
  O  O24  1  0.602  0.582  0.842  1.0
  O  O25  1  0.742  0.276  0.987  1.0
  O  O26  1  0.741  0.739  0.989  1.0
  O  O27  1  0.914  0.939  0.672  1.0
  O  O28  1  0.049  0.586  0.831  1.0
  O  O29  1  0.061  0.086  0.828  1.0
  O  O30  1  0.951  0.414  0.169  1.0
  O  O31  1  0.939  0.914  0.172  1.0
  O  O32  1  0.086  0.061  0.328  1.0
  O  O33  1  0.258  0.724  0.013  1.0
  O  O34  1  0.259  0.261  0.011  1.0
  O  O35  1  0.381  0.911  0.177  1.0
  O  O36  1  0.398  0.418  0.158  1.0
  O  O37  1  0.276  0.742  0.487  1.0
  O  O38  1  0.586  0.049  0.331  1.0
  O  O39  1  0.418  0.398  0.658  1.0
  O  O40  1  0.739  0.741  0.489  1.0
  O  O41  1  0.911  0.381  0.677  1.0
[/CIF]
.