The structure described by Li4Ti7O16 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Li site, Li(2) is bonded to one O(3), one O(6), and two equivalent O(5) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(2) 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 Ti(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(3), and two equivalent Ti(1) atoms. In the second O site, O(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded to one Li(1), one Ti(1), one Ti(2), and one Ti(3) atom to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fourth O site, O(3) is bonded to one Li(2), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OLiTi3 tetrahedra. In the fifth O site, O(4) is bonded to one Li(1), one Ti(3), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the sixth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Ti(1), and one Ti(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ti7O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.994
_cell_length_b   8.472
_cell_length_c   11.797
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   599.009
_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  0.500  0.384  0.873  1.0
  Li  Li1  1  0.000  0.877  0.129  1.0
  Li  Li2  1  0.500  0.377  0.371  1.0
  Li  Li3  1  0.500  0.616  0.127  1.0
  Li  Li4  1  0.000  0.116  0.373  1.0
  Li  Li5  1  0.000  0.884  0.627  1.0
  Li  Li6  1  0.500  0.623  0.629  1.0
  Li  Li7  1  0.000  0.123  0.871  1.0
  Ti  Ti8  1  0.261  0.762  0.882  1.0
  Ti  Ti9  1  0.739  0.762  0.882  1.0
  Ti  Ti10  1  0.739  0.238  0.118  1.0
  Ti  Ti11  1  0.000  0.500  0.000  1.0
  Ti  Ti12  1  0.000  0.486  0.259  1.0
  Ti  Ti13  1  0.261  0.238  0.118  1.0
  Ti  Ti14  1  0.239  0.738  0.382  1.0
  Ti  Ti15  1  0.500  0.986  0.241  1.0
  Ti  Ti16  1  0.500  0.000  0.500  1.0
  Ti  Ti17  1  0.761  0.738  0.382  1.0
  Ti  Ti18  1  0.761  0.262  0.618  1.0
  Ti  Ti19  1  0.000  0.514  0.741  1.0
  Ti  Ti20  1  0.239  0.262  0.618  1.0
  Ti  Ti21  1  0.500  0.014  0.759  1.0
  O  O22  1  0.500  0.741  0.983  1.0
  O  O23  1  0.782  0.514  0.876  1.0
  O  O24  1  0.782  0.486  0.124  1.0
  O  O25  1  0.000  0.739  0.989  1.0
  O  O26  1  0.000  0.266  0.240  1.0
  O  O27  1  0.000  0.261  0.011  1.0
  O  O28  1  0.258  0.021  0.139  1.0
  O  O29  1  0.282  0.986  0.376  1.0
  O  O30  1  0.218  0.514  0.876  1.0
  O  O31  1  0.218  0.486  0.124  1.0
  O  O32  1  0.500  0.239  0.234  1.0
  O  O33  1  0.500  0.259  0.017  1.0
  O  O34  1  0.500  0.766  0.260  1.0
  O  O35  1  0.500  0.761  0.489  1.0
  O  O36  1  0.758  0.521  0.361  1.0
  O  O37  1  0.758  0.479  0.639  1.0
  O  O38  1  0.742  0.021  0.139  1.0
  O  O39  1  0.718  0.986  0.376  1.0
  O  O40  1  0.000  0.759  0.483  1.0
  O  O41  1  0.000  0.739  0.266  1.0
  O  O42  1  0.000  0.241  0.517  1.0
  O  O43  1  0.000  0.261  0.734  1.0
  O  O44  1  0.242  0.521  0.361  1.0
  O  O45  1  0.282  0.014  0.624  1.0
  O  O46  1  0.258  0.979  0.861  1.0
  O  O47  1  0.242  0.479  0.639  1.0
  O  O48  1  0.500  0.234  0.740  1.0
  O  O49  1  0.500  0.239  0.511  1.0
  O  O50  1  0.500  0.761  0.766  1.0
  O  O51  1  0.718  0.014  0.624  1.0
  O  O52  1  0.742  0.979  0.861  1.0
  O  O53  1  0.000  0.734  0.760  1.0
[/CIF]
.
The structure described by Li4Ti7O16 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the second Li site, Li(2) is bonded to one O(3), one O(6), and two equivalent O(5) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(2) 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 Ti(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(4), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(3), and two equivalent Ti(1) atoms. In the second O site, O(1) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded to one Li(1), one Ti(1), one Ti(2), and one Ti(3) atom to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fourth O site, O(3) is bonded to one Li(2), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OLiTi3 tetrahedra. In the fifth O site, O(4) is bonded to one Li(1), one Ti(3), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the sixth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Ti(1), and one Ti(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Ti7O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.994
_cell_length_b   8.472
_cell_length_c   11.797
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   599.009
_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  0.500  0.384  0.873  1.0
  Li  Li1  1  0.000  0.877  0.129  1.0
  Li  Li2  1  0.500  0.377  0.371  1.0
  Li  Li3  1  0.500  0.616  0.127  1.0
  Li  Li4  1  0.000  0.116  0.373  1.0
  Li  Li5  1  0.000  0.884  0.627  1.0
  Li  Li6  1  0.500  0.623  0.629  1.0
  Li  Li7  1  0.000  0.123  0.871  1.0
  Ti  Ti8  1  0.261  0.762  0.882  1.0
  Ti  Ti9  1  0.739  0.762  0.882  1.0
  Ti  Ti10  1  0.739  0.238  0.118  1.0
  Ti  Ti11  1  0.000  0.500  0.000  1.0
  Ti  Ti12  1  0.000  0.486  0.259  1.0
  Ti  Ti13  1  0.261  0.238  0.118  1.0
  Ti  Ti14  1  0.239  0.738  0.382  1.0
  Ti  Ti15  1  0.500  0.986  0.241  1.0
  Ti  Ti16  1  0.500  0.000  0.500  1.0
  Ti  Ti17  1  0.761  0.738  0.382  1.0
  Ti  Ti18  1  0.761  0.262  0.618  1.0
  Ti  Ti19  1  0.000  0.514  0.741  1.0
  Ti  Ti20  1  0.239  0.262  0.618  1.0
  Ti  Ti21  1  0.500  0.014  0.759  1.0
  O  O22  1  0.500  0.741  0.983  1.0
  O  O23  1  0.782  0.514  0.876  1.0
  O  O24  1  0.782  0.486  0.124  1.0
  O  O25  1  0.000  0.739  0.989  1.0
  O  O26  1  0.000  0.266  0.240  1.0
  O  O27  1  0.000  0.261  0.011  1.0
  O  O28  1  0.258  0.021  0.139  1.0
  O  O29  1  0.282  0.986  0.376  1.0
  O  O30  1  0.218  0.514  0.876  1.0
  O  O31  1  0.218  0.486  0.124  1.0
  O  O32  1  0.500  0.239  0.234  1.0
  O  O33  1  0.500  0.259  0.017  1.0
  O  O34  1  0.500  0.766  0.260  1.0
  O  O35  1  0.500  0.761  0.489  1.0
  O  O36  1  0.758  0.521  0.361  1.0
  O  O37  1  0.758  0.479  0.639  1.0
  O  O38  1  0.742  0.021  0.139  1.0
  O  O39  1  0.718  0.986  0.376  1.0
  O  O40  1  0.000  0.759  0.483  1.0
  O  O41  1  0.000  0.739  0.266  1.0
  O  O42  1  0.000  0.241  0.517  1.0
  O  O43  1  0.000  0.261  0.734  1.0
  O  O44  1  0.242  0.521  0.361  1.0
  O  O45  1  0.282  0.014  0.624  1.0
  O  O46  1  0.258  0.979  0.861  1.0
  O  O47  1  0.242  0.479  0.639  1.0
  O  O48  1  0.500  0.234  0.740  1.0
  O  O49  1  0.500  0.239  0.511  1.0
  O  O50  1  0.500  0.761  0.766  1.0
  O  O51  1  0.718  0.014  0.624  1.0
  O  O52  1  0.742  0.979  0.861  1.0
  O  O53  1  0.000  0.734  0.760  1.0
[/CIF]
.