The material described by Li3Ti8O16 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(5) and two equivalent O(7) atoms to form LiO4 tetrahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second Li site, Li(2) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with four equivalent Li(2)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. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the fourth Ti site, Ti(4) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. There are seven inequivalent O sites. In the first O site, O(7) is bonded to one Li(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the second O site, O(1) is bonded to one Li(2), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the third O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(3) atoms. In the fourth O site, O(3) is bonded to one Li(2), one Ti(1), one Ti(3), and one Ti(4) atom to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifth O site, O(4) is bonded to one Li(2), one Ti(3), and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the sixth O site, O(5) is bonded to one Li(1), one Ti(3), and two equivalent Ti(4) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventh O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(4) atoms. is represented by the CIF card [CIF]
data_Li3Ti8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.989
_cell_length_b   8.466
_cell_length_c   11.970
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   606.898
_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  0.124  0.000  1.0
  Li  Li1  1  0.000  0.626  0.249  1.0
  Li  Li2  1  0.000  0.626  0.751  1.0
  Li  Li3  1  0.500  0.374  0.251  1.0
  Li  Li4  1  0.000  0.876  0.500  1.0
  Li  Li5  1  0.500  0.374  0.749  1.0
  Ti  Ti6  1  0.000  0.245  0.124  1.0
  Ti  Ti7  1  0.248  0.504  0.000  1.0
  Ti  Ti8  1  0.500  0.751  0.123  1.0
  Ti  Ti9  1  0.500  0.755  0.376  1.0
  Ti  Ti10  1  0.750  0.000  0.250  1.0
  Ti  Ti11  1  0.000  0.249  0.377  1.0
  Ti  Ti12  1  0.000  0.249  0.623  1.0
  Ti  Ti13  1  0.250  0.000  0.250  1.0
  Ti  Ti14  1  0.252  0.496  0.500  1.0
  Ti  Ti15  1  0.500  0.755  0.624  1.0
  Ti  Ti16  1  0.500  0.751  0.877  1.0
  Ti  Ti17  1  0.748  0.496  0.500  1.0
  Ti  Ti18  1  0.750  0.000  0.750  1.0
  Ti  Ti19  1  0.000  0.245  0.876  1.0
  Ti  Ti20  1  0.250  0.000  0.750  1.0
  Ti  Ti21  1  0.752  0.504  0.000  1.0
  O  O22  1  0.000  0.486  0.112  1.0
  O  O23  1  0.281  0.733  0.000  1.0
  O  O24  1  0.276  0.763  0.250  1.0
  O  O25  1  0.500  0.512  0.113  1.0
  O  O26  1  0.500  0.988  0.138  1.0
  O  O27  1  0.500  0.984  0.358  1.0
  O  O28  1  0.719  0.733  0.000  1.0
  O  O29  1  0.724  0.763  0.250  1.0
  O  O30  1  0.776  0.237  0.250  1.0
  O  O31  1  0.781  0.267  0.500  1.0
  O  O32  1  0.000  0.016  0.142  1.0
  O  O33  1  0.000  0.488  0.613  1.0
  O  O34  1  0.000  0.012  0.362  1.0
  O  O35  1  0.000  0.488  0.387  1.0
  O  O36  1  0.224  0.237  0.250  1.0
  O  O37  1  0.219  0.267  0.500  1.0
  O  O38  1  0.276  0.737  0.500  1.0
  O  O39  1  0.276  0.763  0.750  1.0
  O  O40  1  0.500  0.514  0.388  1.0
  O  O41  1  0.500  0.514  0.612  1.0
  O  O42  1  0.500  0.988  0.862  1.0
  O  O43  1  0.500  0.984  0.642  1.0
  O  O44  1  0.724  0.737  0.500  1.0
  O  O45  1  0.724  0.763  0.750  1.0
  O  O46  1  0.776  0.237  0.750  1.0
  O  O47  1  0.776  0.263  0.000  1.0
  O  O48  1  0.000  0.012  0.638  1.0
  O  O49  1  0.000  0.016  0.858  1.0
  O  O50  1  0.000  0.486  0.888  1.0
  O  O51  1  0.224  0.237  0.750  1.0
  O  O52  1  0.224  0.263  0.000  1.0
  O  O53  1  0.500  0.512  0.887  1.0
[/CIF]
.
The material described by Li3Ti8O16 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(5) and two equivalent O(7) atoms to form LiO4 tetrahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the second Li site, Li(2) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with four equivalent Li(2)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. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the fourth Ti site, Ti(4) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. There are seven inequivalent O sites. In the first O site, O(7) is bonded to one Li(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the second O site, O(1) is bonded to one Li(2), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the third O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(3) atoms. In the fourth O site, O(3) is bonded to one Li(2), one Ti(1), one Ti(3), and one Ti(4) atom to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifth O site, O(4) is bonded to one Li(2), one Ti(3), and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the sixth O site, O(5) is bonded to one Li(1), one Ti(3), and two equivalent Ti(4) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventh O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(4) atoms. is represented by the CIF card [CIF]
data_Li3Ti8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.989
_cell_length_b   8.466
_cell_length_c   11.970
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   606.898
_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  0.124  0.000  1.0
  Li  Li1  1  0.000  0.626  0.249  1.0
  Li  Li2  1  0.000  0.626  0.751  1.0
  Li  Li3  1  0.500  0.374  0.251  1.0
  Li  Li4  1  0.000  0.876  0.500  1.0
  Li  Li5  1  0.500  0.374  0.749  1.0
  Ti  Ti6  1  0.000  0.245  0.124  1.0
  Ti  Ti7  1  0.248  0.504  0.000  1.0
  Ti  Ti8  1  0.500  0.751  0.123  1.0
  Ti  Ti9  1  0.500  0.755  0.376  1.0
  Ti  Ti10  1  0.750  0.000  0.250  1.0
  Ti  Ti11  1  0.000  0.249  0.377  1.0
  Ti  Ti12  1  0.000  0.249  0.623  1.0
  Ti  Ti13  1  0.250  0.000  0.250  1.0
  Ti  Ti14  1  0.252  0.496  0.500  1.0
  Ti  Ti15  1  0.500  0.755  0.624  1.0
  Ti  Ti16  1  0.500  0.751  0.877  1.0
  Ti  Ti17  1  0.748  0.496  0.500  1.0
  Ti  Ti18  1  0.750  0.000  0.750  1.0
  Ti  Ti19  1  0.000  0.245  0.876  1.0
  Ti  Ti20  1  0.250  0.000  0.750  1.0
  Ti  Ti21  1  0.752  0.504  0.000  1.0
  O  O22  1  0.000  0.486  0.112  1.0
  O  O23  1  0.281  0.733  0.000  1.0
  O  O24  1  0.276  0.763  0.250  1.0
  O  O25  1  0.500  0.512  0.113  1.0
  O  O26  1  0.500  0.988  0.138  1.0
  O  O27  1  0.500  0.984  0.358  1.0
  O  O28  1  0.719  0.733  0.000  1.0
  O  O29  1  0.724  0.763  0.250  1.0
  O  O30  1  0.776  0.237  0.250  1.0
  O  O31  1  0.781  0.267  0.500  1.0
  O  O32  1  0.000  0.016  0.142  1.0
  O  O33  1  0.000  0.488  0.613  1.0
  O  O34  1  0.000  0.012  0.362  1.0
  O  O35  1  0.000  0.488  0.387  1.0
  O  O36  1  0.224  0.237  0.250  1.0
  O  O37  1  0.219  0.267  0.500  1.0
  O  O38  1  0.276  0.737  0.500  1.0
  O  O39  1  0.276  0.763  0.750  1.0
  O  O40  1  0.500  0.514  0.388  1.0
  O  O41  1  0.500  0.514  0.612  1.0
  O  O42  1  0.500  0.988  0.862  1.0
  O  O43  1  0.500  0.984  0.642  1.0
  O  O44  1  0.724  0.737  0.500  1.0
  O  O45  1  0.724  0.763  0.750  1.0
  O  O46  1  0.776  0.237  0.750  1.0
  O  O47  1  0.776  0.263  0.000  1.0
  O  O48  1  0.000  0.012  0.638  1.0
  O  O49  1  0.000  0.016  0.858  1.0
  O  O50  1  0.000  0.486  0.888  1.0
  O  O51  1  0.224  0.237  0.750  1.0
  O  O52  1  0.224  0.263  0.000  1.0
  O  O53  1  0.500  0.512  0.887  1.0
[/CIF]
.