The material described by Li5Ti8O16 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(5), one O(7), and one O(8) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra, corners with two equivalent Li(5)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, and  an edgeedge with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-76°. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(14), one O(3), and one O(4) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-77°. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(14), one O(6), and one O(9) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-77°. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(16), one O(3), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Li(5)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-79°. In the fifth Li site, Li(5) is bonded to one O(11), one O(13), one O(15), one O(16), and one O(2) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, and  an edgeedge with one Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-76°. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(16), one O(2), one O(3), one O(4), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-20°. In the second Ti site, Ti(2) is bonded to one O(1), one O(13), one O(15), one O(2), one O(3), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-23°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(5), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-24°. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(13), one O(5), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-23°. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-23°. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(11), one O(12), one O(16), one O(6), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-20°. In the seventh Ti site, Ti(7) is bonded to one O(10), one O(14), one O(15), one O(16), one O(2), and one O(4) atom to form TiO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-23°. In the eighth Ti site, Ti(8) is bonded to one O(1), one O(13), one O(14), one O(15), one O(3), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-24°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ti(3), and one Ti(8) atom. In the second O site, O(2) is bonded to one Li(1), one Li(5), one Ti(1), one Ti(2), and one Ti(7) atom to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent O(3)Li2Ti3 square pyramids,  a cornercorner with one O(16)Li2Ti3 trigonal bipyramid, corners with two equivalent O(11)Li2Ti3 trigonal bipyramids,  an edgeedge with one O(14)Li3Ti3 octahedra,  an edgeedge with one O(13)Li2Ti3 trigonal bipyramid,  an edgeedge with one O(16)Li2Ti3 trigonal bipyramid, and  an edgeedge with one O(7)LiTi3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Ti(1), one Ti(2), and one Ti(8) atom to form OLi2Ti3 square pyramids that share  a cornercorner with one O(6)Li2Ti3 square pyramid,  a cornercorner with one O(12)Li2Ti3 trigonal bipyramid,  a cornercorner with one O(13)Li2Ti3 trigonal bipyramid, corners with two equivalent O(2)Li2Ti3 trigonal bipyramids,  a cornercorner with one O(7)LiTi3 trigonal pyramid, edges with two equivalent O(14)Li3Ti3 octahedra,  an edgeedge with one O(13)Li2Ti3 trigonal bipyramid, and  an edgeedge with one O(16)Li2Ti3 trigonal bipyramid. 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(5), and one Ti(7) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(3), one Ti(4), and one Ti(5) atom. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Ti(3), one Ti(4), and one Ti(6) atom to form OLi2Ti3 square pyramids that share  a cornercorner with one O(3)Li2Ti3 square pyramid,  a cornercorner with one O(12)Li2Ti3 trigonal bipyramid, corners with two equivalent O(11)Li2Ti3 trigonal bipyramids, corners with two equivalent O(7)LiTi3 trigonal pyramids,  an edgeedge with one O(14)Li3Ti3 octahedra,  an edgeedge with one O(12)Li2Ti3 trigonal bipyramid,  an edgeedge with one O(13)Li2Ti3 trigonal bipyramid, and  an edgeedge with one O(16)Li2Ti3 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(1), one Ti(2), one Ti(3), and one Ti(4) atom to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(5), and one Ti(6) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(3), one Ti(4), and one Ti(8) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(5), one Ti(6), and one Ti(7) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(5), one Ti(4), one Ti(5), and one Ti(6) atom to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent O(6)Li2Ti3 square pyramids, corners with two equivalent O(2)Li2Ti3 trigonal bipyramids,  an edgeedge with one O(12)Li2Ti3 trigonal bipyramid,  an edgeedge with one O(13)Li2Ti3 trigonal bipyramid,  an edgeedge with one O(16)Li2Ti3 trigonal bipyramid, and  an edgeedge with one O(7)LiTi3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Ti(3), one Ti(5), and one Ti(6) atom to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent O(14)Li3Ti3 octahedra,  a cornercorner with one O(3)Li2Ti3 square pyramid,  a cornercorner with one O(6)Li2Ti3 square pyramid,  a cornercorner with one O(16)Li2Ti3 trigonal bipyramid,  a cornercorner with one O(7)LiTi3 trigonal pyramid,  an edgeedge with one O(6)Li2Ti3 square pyramid, and  an edgeedge with one O(11)Li2Ti3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-31°. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Ti(2), one Ti(4), and one Ti(8) atom to form OLi2Ti3 trigonal bipyramids that share  a cornercorner with one O(3)Li2Ti3 square pyramid, corners with two equivalent O(16)Li2Ti3 trigonal bipyramids, corners with two equivalent O(7)LiTi3 trigonal pyramids,  an edgeedge with one O(14)Li3Ti3 octahedra,  an edgeedge with one O(3)Li2Ti3 square pyramid,  an edgeedge with one O(6)Li2Ti3 square pyramid,  an edgeedge with one O(11)Li2Ti3 trigonal bipyramid, and  an edgeedge with one O(2)Li2Ti3 trigonal bipyramid. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one Ti(7), and one Ti(8) atom to form a mixture of corner and edge-sharing OLi3Ti3 octahedra. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(5), one Ti(2), one Ti(7), and one Ti(8) atom. In the sixteenth O site, O(16) is bonded to one Li(4), one Li(5), one Ti(1), one Ti(6), and one Ti(7) atom to form OLi2Ti3 trigonal bipyramids that share  a cornercorner with one O(14)Li3Ti3 octahedra,  a cornercorner with one O(12)Li2Ti3 trigonal bipyramid,  a cornercorner with one O(2)Li2Ti3 trigonal bipyramid, corners with two equivalent O(13)Li2Ti3 trigonal bipyramids,  an edgeedge with one O(14)Li3Ti3 octahedra,  an edgeedge with one O(3)Li2Ti3 square pyramid,  an edgeedge with one O(6)Li2Ti3 square pyramid,  an edgeedge with one O(11)Li2Ti3 trigonal bipyramid, and  an edgeedge with one O(2)Li2Ti3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 81°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Ti8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.321
_cell_length_b   7.661
_cell_length_c   7.875
_cell_angle_alpha   93.602
_cell_angle_beta   105.757
_cell_angle_gamma   108.830
_symmetry_Int_Tables_number   1
_cell_volume   288.378
_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  0.460  0.331  0.459  1.0
  Li  Li1  1  0.547  0.179  0.042  1.0
  Li  Li2  1  0.021  0.660  0.043  1.0
  Li  Li3  1  0.474  0.825  0.948  1.0
  Li  Li4  1  0.967  0.832  0.458  1.0
  Ti  Ti5  1  0.020  0.058  0.179  1.0
  Ti  Ti6  1  0.524  0.058  0.680  1.0
  Ti  Ti7  1  0.470  0.443  0.808  1.0
  Ti  Ti8  1  0.012  0.551  0.680  1.0
  Ti  Ti9  1  0.996  0.444  0.332  1.0
  Ti  Ti10  1  0.506  0.554  0.183  1.0
  Ti  Ti11  1  0.502  0.944  0.330  1.0
  Ti  Ti12  1  0.979  0.946  0.807  1.0
  O  O13  1  0.285  0.174  0.806  1.0
  O  O14  1  0.267  0.052  0.426  1.0
  O  O15  1  0.764  0.050  0.932  1.0
  O  O16  1  0.769  0.175  0.292  1.0
  O  O17  1  0.237  0.441  0.567  1.0
  O  O18  1  0.269  0.561  0.934  1.0
  O  O19  1  0.716  0.325  0.692  1.0
  O  O20  1  0.234  0.324  0.209  1.0
  O  O21  1  0.777  0.676  0.809  1.0
  O  O22  1  0.264  0.675  0.293  1.0
  O  O23  1  0.765  0.555  0.428  1.0
  O  O24  1  0.722  0.450  0.075  1.0
  O  O25  1  0.225  0.825  0.699  1.0
  O  O26  1  0.237  0.946  0.070  1.0
  O  O27  1  0.744  0.943  0.566  1.0
  O  O28  1  0.730  0.825  0.200  1.0
[/CIF]
.
The material described by Li5Ti8O16 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(5), one O(7), and one O(8) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra, corners with two equivalent Li(5)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, and  an edgeedge with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-76°. In the second Li site, Li(2) is bonded to one O(1), one O(12), one O(14), one O(3), and one O(4) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 6-77°. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(14), one O(6), and one O(9) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-77°. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(16), one O(3), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Li(5)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-79°. In the fifth Li site, Li(5) is bonded to one O(11), one O(13), one O(15), one O(16), and one O(2) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, and  an edgeedge with one Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-76°. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(14), one O(16), one O(2), one O(3), one O(4), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-20°. In the second Ti site, Ti(2) is bonded to one O(1), one O(13), one O(15), one O(2), one O(3), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-23°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(5), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-24°. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(13), one O(5), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-23°. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(11), one O(12), one O(4), one O(5), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-23°. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(11), one O(12), one O(16), one O(6), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-20°. In the seventh Ti site, Ti(7) is bonded to one O(10), one O(14), one O(15), one O(16), one O(2), and one O(4) atom to form TiO6 octahedra that share corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-23°. In the eighth Ti site, Ti(8) is bonded to one O(1), one O(13), one O(14), one O(15), one O(3), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-24°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ti(3), and one Ti(8) atom. In the second O site, O(2) is bonded to one Li(1), one Li(5), one Ti(1), one Ti(2), and one Ti(7) atom to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent O(3)Li2Ti3 square pyramids,  a cornercorner with one O(16)Li2Ti3 trigonal bipyramid, corners with two equivalent O(11)Li2Ti3 trigonal bipyramids,  an edgeedge with one O(14)Li3Ti3 octahedra,  an edgeedge with one O(13)Li2Ti3 trigonal bipyramid,  an edgeedge with one O(16)Li2Ti3 trigonal bipyramid, and  an edgeedge with one O(7)LiTi3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Ti(1), one Ti(2), and one Ti(8) atom to form OLi2Ti3 square pyramids that share  a cornercorner with one O(6)Li2Ti3 square pyramid,  a cornercorner with one O(12)Li2Ti3 trigonal bipyramid,  a cornercorner with one O(13)Li2Ti3 trigonal bipyramid, corners with two equivalent O(2)Li2Ti3 trigonal bipyramids,  a cornercorner with one O(7)LiTi3 trigonal pyramid, edges with two equivalent O(14)Li3Ti3 octahedra,  an edgeedge with one O(13)Li2Ti3 trigonal bipyramid, and  an edgeedge with one O(16)Li2Ti3 trigonal bipyramid. 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(5), and one Ti(7) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(3), one Ti(4), and one Ti(5) atom. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Ti(3), one Ti(4), and one Ti(6) atom to form OLi2Ti3 square pyramids that share  a cornercorner with one O(3)Li2Ti3 square pyramid,  a cornercorner with one O(12)Li2Ti3 trigonal bipyramid, corners with two equivalent O(11)Li2Ti3 trigonal bipyramids, corners with two equivalent O(7)LiTi3 trigonal pyramids,  an edgeedge with one O(14)Li3Ti3 octahedra,  an edgeedge with one O(12)Li2Ti3 trigonal bipyramid,  an edgeedge with one O(13)Li2Ti3 trigonal bipyramid, and  an edgeedge with one O(16)Li2Ti3 trigonal bipyramid. In the seventh O site, O(7) is bonded to one Li(1), one Ti(2), one Ti(3), and one Ti(4) atom to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(5), and one Ti(6) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(3), one Ti(4), and one Ti(8) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(5), one Ti(6), and one Ti(7) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(5), one Ti(4), one Ti(5), and one Ti(6) atom to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent O(6)Li2Ti3 square pyramids, corners with two equivalent O(2)Li2Ti3 trigonal bipyramids,  an edgeedge with one O(12)Li2Ti3 trigonal bipyramid,  an edgeedge with one O(13)Li2Ti3 trigonal bipyramid,  an edgeedge with one O(16)Li2Ti3 trigonal bipyramid, and  an edgeedge with one O(7)LiTi3 trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Ti(3), one Ti(5), and one Ti(6) atom to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent O(14)Li3Ti3 octahedra,  a cornercorner with one O(3)Li2Ti3 square pyramid,  a cornercorner with one O(6)Li2Ti3 square pyramid,  a cornercorner with one O(16)Li2Ti3 trigonal bipyramid,  a cornercorner with one O(7)LiTi3 trigonal pyramid,  an edgeedge with one O(6)Li2Ti3 square pyramid, and  an edgeedge with one O(11)Li2Ti3 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 29-31°. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Ti(2), one Ti(4), and one Ti(8) atom to form OLi2Ti3 trigonal bipyramids that share  a cornercorner with one O(3)Li2Ti3 square pyramid, corners with two equivalent O(16)Li2Ti3 trigonal bipyramids, corners with two equivalent O(7)LiTi3 trigonal pyramids,  an edgeedge with one O(14)Li3Ti3 octahedra,  an edgeedge with one O(3)Li2Ti3 square pyramid,  an edgeedge with one O(6)Li2Ti3 square pyramid,  an edgeedge with one O(11)Li2Ti3 trigonal bipyramid, and  an edgeedge with one O(2)Li2Ti3 trigonal bipyramid. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(3), one Li(4), one Ti(1), one Ti(7), and one Ti(8) atom to form a mixture of corner and edge-sharing OLi3Ti3 octahedra. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(5), one Ti(2), one Ti(7), and one Ti(8) atom. In the sixteenth O site, O(16) is bonded to one Li(4), one Li(5), one Ti(1), one Ti(6), and one Ti(7) atom to form OLi2Ti3 trigonal bipyramids that share  a cornercorner with one O(14)Li3Ti3 octahedra,  a cornercorner with one O(12)Li2Ti3 trigonal bipyramid,  a cornercorner with one O(2)Li2Ti3 trigonal bipyramid, corners with two equivalent O(13)Li2Ti3 trigonal bipyramids,  an edgeedge with one O(14)Li3Ti3 octahedra,  an edgeedge with one O(3)Li2Ti3 square pyramid,  an edgeedge with one O(6)Li2Ti3 square pyramid,  an edgeedge with one O(11)Li2Ti3 trigonal bipyramid, and  an edgeedge with one O(2)Li2Ti3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 81°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Ti8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.321
_cell_length_b   7.661
_cell_length_c   7.875
_cell_angle_alpha   93.602
_cell_angle_beta   105.757
_cell_angle_gamma   108.830
_symmetry_Int_Tables_number   1
_cell_volume   288.378
_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  0.460  0.331  0.459  1.0
  Li  Li1  1  0.547  0.179  0.042  1.0
  Li  Li2  1  0.021  0.660  0.043  1.0
  Li  Li3  1  0.474  0.825  0.948  1.0
  Li  Li4  1  0.967  0.832  0.458  1.0
  Ti  Ti5  1  0.020  0.058  0.179  1.0
  Ti  Ti6  1  0.524  0.058  0.680  1.0
  Ti  Ti7  1  0.470  0.443  0.808  1.0
  Ti  Ti8  1  0.012  0.551  0.680  1.0
  Ti  Ti9  1  0.996  0.444  0.332  1.0
  Ti  Ti10  1  0.506  0.554  0.183  1.0
  Ti  Ti11  1  0.502  0.944  0.330  1.0
  Ti  Ti12  1  0.979  0.946  0.807  1.0
  O  O13  1  0.285  0.174  0.806  1.0
  O  O14  1  0.267  0.052  0.426  1.0
  O  O15  1  0.764  0.050  0.932  1.0
  O  O16  1  0.769  0.175  0.292  1.0
  O  O17  1  0.237  0.441  0.567  1.0
  O  O18  1  0.269  0.561  0.934  1.0
  O  O19  1  0.716  0.325  0.692  1.0
  O  O20  1  0.234  0.324  0.209  1.0
  O  O21  1  0.777  0.676  0.809  1.0
  O  O22  1  0.264  0.675  0.293  1.0
  O  O23  1  0.765  0.555  0.428  1.0
  O  O24  1  0.722  0.450  0.075  1.0
  O  O25  1  0.225  0.825  0.699  1.0
  O  O26  1  0.237  0.946  0.070  1.0
  O  O27  1  0.744  0.943  0.566  1.0
  O  O28  1  0.730  0.825  0.200  1.0
[/CIF]
.