Li2Ti(TeO4)3 crystallizes in the monoclinic P2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with two equivalent Te(3)O6 octahedra, corners with two equivalent Te(4)O6 octahedra,  an edgeedge with one Te(5)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. Ti(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Te(3)O6 octahedra,  a cornercorner with one Te(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Te(2)O6 octahedra, and  an edgeedge with one Te(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-43°. There are five inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form TeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra,  a cornercorner with one Te(5)O6 octahedra,  an edgeedge with one Te(3)O6 octahedra, and  an edgeedge with one Te(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second Te site, Te(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third Te site, Te(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form TeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the fourth Te site, Te(4) is bonded to two equivalent O(12), two equivalent O(8), and two equivalent O(9) atoms to form TeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. In the fifth Te site, Te(5) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(4) atoms to form TeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(2), one Te(1), and one Te(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one Te(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Te(1), and one Te(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one Te(5) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Te(1) and one Te(3) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Ti(1) and one Te(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Ti(1), and one Te(3) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Te(1) and one Te(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one Te(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(5) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Ti(1), and one Te(5) atom to form distorted edge-sharing OLi2TiTe trigonal pyramids. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Te(1), and one Te(4) atom.
Li2Ti(TeO4)3 crystallizes in the monoclinic P2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(7), and one O(9) atom. The Li(1)-O(11) bond length is 1.98 Å. The Li(1)-O(12) bond length is 2.62 Å. The Li(1)-O(2) bond length is 1.91 Å. The Li(1)-O(3) bond length is 2.53 Å. The Li(1)-O(7) bond length is 2.41 Å. The Li(1)-O(9) bond length is 2.21 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Li(2)-O(1) bond lengths are 2.31 Å. Both Li(2)-O(4) bond lengths are 1.96 Å. In the third Li site, Li(3) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(7) atoms to form distorted LiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with two equivalent Te(3)O6 octahedra, corners with two equivalent Te(4)O6 octahedra,  an edgeedge with one Te(5)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. Both Li(3)-O(11) bond lengths are 2.26 Å. Both Li(3)-O(12) bond lengths are 2.00 Å. Both Li(3)-O(7) bond lengths are 2.33 Å. Ti(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Te(3)O6 octahedra,  a cornercorner with one Te(4)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Te(2)O6 octahedra, and  an edgeedge with one Te(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-43°. The Ti(1)-O(11) bond length is 2.00 Å. The Ti(1)-O(2) bond length is 1.98 Å. The Ti(1)-O(4) bond length is 2.02 Å. The Ti(1)-O(6) bond length is 1.96 Å. The Ti(1)-O(7) bond length is 2.03 Å. The Ti(1)-O(9) bond length is 1.94 Å. There are five inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form TeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Te(2)O6 octahedra,  a cornercorner with one Te(5)O6 octahedra,  an edgeedge with one Te(3)O6 octahedra, and  an edgeedge with one Te(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. The Te(1)-O(1) bond length is 1.95 Å. The Te(1)-O(10) bond length is 1.94 Å. The Te(1)-O(12) bond length is 2.04 Å. The Te(1)-O(3) bond length is 2.02 Å. The Te(1)-O(5) bond length is 1.95 Å. The Te(1)-O(8) bond length is 1.95 Å. In the second Te site, Te(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form TeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Te(2)-O(1) bond lengths are 2.02 Å. Both Te(2)-O(2) bond lengths are 1.96 Å. Both Te(2)-O(6) bond lengths are 1.91 Å. In the third Te site, Te(3) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form TeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. Both Te(3)-O(3) bond lengths are 1.98 Å. Both Te(3)-O(5) bond lengths are 2.04 Å. Both Te(3)-O(7) bond lengths are 1.92 Å. In the fourth Te site, Te(4) is bonded to two equivalent O(12), two equivalent O(8), and two equivalent O(9) atoms to form TeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. Both Te(4)-O(12) bond lengths are 1.99 Å. Both Te(4)-O(8) bond lengths are 2.00 Å. Both Te(4)-O(9) bond lengths are 1.90 Å. In the fifth Te site, Te(5) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(4) atoms to form TeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 44°. Both Te(5)-O(10) bond lengths are 1.99 Å. Both Te(5)-O(11) bond lengths are 1.97 Å. Both Te(5)-O(4) bond lengths are 1.91 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(2), one Te(1), and one Te(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one Te(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Te(1), and one Te(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one Te(5) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Te(1) and one Te(3) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Ti(1) and one Te(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Ti(1), and one Te(3) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Te(1) and one Te(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one Te(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Te(1) and one Te(5) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Ti(1), and one Te(5) atom to form distorted edge-sharing OLi2TiTe trigonal pyramids. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Te(1), and one Te(4) atom.