Li2TiTeO6 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnn2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(1), and one Te(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2TiTe trigonal pyramids.
Li2TiTeO6 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnn2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Li(1)-O(1) bond lengths are 2.24 Å. Both Li(1)-O(2) bond lengths are 1.99 Å. Both Li(1)-O(3) bond lengths are 2.36 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Li(2)-O(1) bond lengths are 2.29 Å. Both Li(2)-O(2) bond lengths are 2.43 Å. Both Li(2)-O(3) bond lengths are 1.97 Å. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Ti(1)-O(1) bond lengths are 1.95 Å. Both Ti(1)-O(2) bond lengths are 1.97 Å. Both Ti(1)-O(3) bond lengths are 2.07 Å. Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. Both Te(1)-O(1) bond lengths are 1.96 Å. Both Te(1)-O(2) bond lengths are 1.98 Å. Both Te(1)-O(3) bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ti(1), and one Te(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2TiTe trigonal pyramids.