The material structure described by Li7Ti5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third Ti site, Ti(3) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Li(1), two equivalent Li(2), one Ti(2), and two equivalent Ti(3) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(4)Li3Ti3 octahedra,  a cornercorner with one O(1)Li4Ti2 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra, corners with two equivalent O(2)Li4Ti2 octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra,  an edgeedge with one O(1)Li4Ti2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, and edges with eight equivalent O(3)Li3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Ti(1) atoms to form OLi4Ti2 octahedra that share  a cornercorner with one O(4)Li3Ti3 octahedra,  a cornercorner with one O(1)Li4Ti2 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra, corners with two equivalent O(2)Li4Ti2 octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra,  an edgeedge with one O(1)Li4Ti2 octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, and edges with eight equivalent O(2)Li4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(2) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Ti(1) atoms to form OLi4Ti2 octahedra that share  a cornercorner with one O(4)Li3Ti3 octahedra,  a cornercorner with one O(1)Li4Ti2 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra, corners with two equivalent O(2)Li4Ti2 octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, edges with four equivalent O(1)Li4Ti2 octahedra, and edges with five equivalent O(2)Li4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Ti(2), and two equivalent Ti(3) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(4)Li3Ti3 octahedra,  a cornercorner with one O(1)Li4Ti2 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra, corners with two equivalent O(2)Li4Ti2 octahedra,  an edgeedge with one O(1)Li4Ti2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, edges with four equivalent O(4)Li3Ti3 octahedra, and edges with five equivalent O(3)Li3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF card [CIF]
data_Li7Ti5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.066
_cell_length_b   5.066
_cell_length_c   9.802
_cell_angle_alpha   85.056
_cell_angle_beta   85.056
_cell_angle_gamma   120.006
_symmetry_Int_Tables_number   1
_cell_volume   214.600
_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  0.755  0.755  0.257  1.0
  Li  Li1  1  0.593  0.919  0.745  1.0
  Li  Li2  1  0.245  0.245  0.743  1.0
  Li  Li3  1  0.081  0.407  0.255  1.0
  Li  Li4  1  0.407  0.081  0.255  1.0
  Li  Li5  1  0.919  0.593  0.745  1.0
  Li  Li6  1  0.000  0.000  0.500  1.0
  Ti  Ti7  1  0.667  0.333  0.500  1.0
  Ti  Ti8  1  0.500  0.500  0.000  1.0
  Ti  Ti9  1  0.842  0.158  0.000  1.0
  Ti  Ti10  1  0.333  0.667  0.500  1.0
  Ti  Ti11  1  0.158  0.842  0.000  1.0
  O  O12  1  0.607  0.607  0.614  1.0
  O  O13  1  0.393  0.393  0.386  1.0
  O  O14  1  0.682  0.038  0.387  1.0
  O  O15  1  0.461  0.796  0.116  1.0
  O  O16  1  0.539  0.204  0.884  1.0
  O  O17  1  0.204  0.539  0.884  1.0
  O  O18  1  0.318  0.962  0.613  1.0
  O  O19  1  0.962  0.318  0.613  1.0
  O  O20  1  0.038  0.682  0.387  1.0
  O  O21  1  0.796  0.461  0.116  1.0
  O  O22  1  0.124  0.124  0.127  1.0
  O  O23  1  0.876  0.876  0.873  1.0
[/CIF]
.
The material structure described by Li7Ti5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the third Ti site, Ti(3) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Li(1), two equivalent Li(2), one Ti(2), and two equivalent Ti(3) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(4)Li3Ti3 octahedra,  a cornercorner with one O(1)Li4Ti2 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra, corners with two equivalent O(2)Li4Ti2 octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra,  an edgeedge with one O(1)Li4Ti2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, and edges with eight equivalent O(3)Li3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Ti(1) atoms to form OLi4Ti2 octahedra that share  a cornercorner with one O(4)Li3Ti3 octahedra,  a cornercorner with one O(1)Li4Ti2 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra, corners with two equivalent O(2)Li4Ti2 octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra,  an edgeedge with one O(1)Li4Ti2 octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, and edges with eight equivalent O(2)Li4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(2) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Ti(1) atoms to form OLi4Ti2 octahedra that share  a cornercorner with one O(4)Li3Ti3 octahedra,  a cornercorner with one O(1)Li4Ti2 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra, corners with two equivalent O(2)Li4Ti2 octahedra,  an edgeedge with one O(4)Li3Ti3 octahedra, edges with two equivalent O(3)Li3Ti3 octahedra, edges with four equivalent O(1)Li4Ti2 octahedra, and edges with five equivalent O(2)Li4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fourth O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Ti(2), and two equivalent Ti(3) atoms to form OLi3Ti3 octahedra that share  a cornercorner with one O(4)Li3Ti3 octahedra,  a cornercorner with one O(1)Li4Ti2 octahedra, corners with two equivalent O(3)Li3Ti3 octahedra, corners with two equivalent O(2)Li4Ti2 octahedra,  an edgeedge with one O(1)Li4Ti2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, edges with four equivalent O(4)Li3Ti3 octahedra, and edges with five equivalent O(3)Li3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF card [CIF]
data_Li7Ti5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.066
_cell_length_b   5.066
_cell_length_c   9.802
_cell_angle_alpha   85.056
_cell_angle_beta   85.056
_cell_angle_gamma   120.006
_symmetry_Int_Tables_number   1
_cell_volume   214.600
_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  0.755  0.755  0.257  1.0
  Li  Li1  1  0.593  0.919  0.745  1.0
  Li  Li2  1  0.245  0.245  0.743  1.0
  Li  Li3  1  0.081  0.407  0.255  1.0
  Li  Li4  1  0.407  0.081  0.255  1.0
  Li  Li5  1  0.919  0.593  0.745  1.0
  Li  Li6  1  0.000  0.000  0.500  1.0
  Ti  Ti7  1  0.667  0.333  0.500  1.0
  Ti  Ti8  1  0.500  0.500  0.000  1.0
  Ti  Ti9  1  0.842  0.158  0.000  1.0
  Ti  Ti10  1  0.333  0.667  0.500  1.0
  Ti  Ti11  1  0.158  0.842  0.000  1.0
  O  O12  1  0.607  0.607  0.614  1.0
  O  O13  1  0.393  0.393  0.386  1.0
  O  O14  1  0.682  0.038  0.387  1.0
  O  O15  1  0.461  0.796  0.116  1.0
  O  O16  1  0.539  0.204  0.884  1.0
  O  O17  1  0.204  0.539  0.884  1.0
  O  O18  1  0.318  0.962  0.613  1.0
  O  O19  1  0.962  0.318  0.613  1.0
  O  O20  1  0.038  0.682  0.387  1.0
  O  O21  1  0.796  0.461  0.116  1.0
  O  O22  1  0.124  0.124  0.127  1.0
  O  O23  1  0.876  0.876  0.873  1.0
[/CIF]
.