Li2SnTeO6 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 to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent Sn(1)O6 octahedra, corners with four equivalent Te(1)O6 octahedra,  an edgeedge with one Te(1)O6 octahedra, and edges with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-62°. 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. Sn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SnO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with two equivalent Li(1)O6 pentagonal pyramids, edges with two equivalent Te(1)O6 octahedra, and edges with two equivalent Li(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. 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 Sn(1)O6 octahedra, corners with four equivalent Li(1)O6 pentagonal pyramids, edges with two equivalent Sn(1)O6 octahedra, and  an edgeedge with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Sn(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2SnTe trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Sn(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2SnTe trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Sn(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2SnTe trigonal pyramids.
Li2SnTeO6 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 to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent Sn(1)O6 octahedra, corners with four equivalent Te(1)O6 octahedra,  an edgeedge with one Te(1)O6 octahedra, and edges with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-62°. Both Li(1)-O(1) bond lengths are 2.39 Å. Both Li(1)-O(2) bond lengths are 2.28 Å. Both Li(1)-O(3) bond lengths are 2.01 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 1.98 Å. Both Li(2)-O(2) bond lengths are 2.21 Å. Both Li(2)-O(3) bond lengths are 2.39 Å. Sn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form SnO6 octahedra that share corners with two equivalent Te(1)O6 octahedra, corners with two equivalent Li(1)O6 pentagonal pyramids, edges with two equivalent Te(1)O6 octahedra, and edges with two equivalent Li(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. Both Sn(1)-O(1) bond lengths are 2.07 Å. Both Sn(1)-O(2) bond lengths are 2.08 Å. Both Sn(1)-O(3) bond lengths are 2.14 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 Sn(1)O6 octahedra, corners with four equivalent Li(1)O6 pentagonal pyramids, edges with two equivalent Sn(1)O6 octahedra, and  an edgeedge with one Li(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 50°. Both Te(1)-O(1) bond lengths are 1.98 Å. Both Te(1)-O(2) bond lengths are 1.96 Å. Both Te(1)-O(3) bond lengths are 1.94 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Sn(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2SnTe trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Sn(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2SnTe trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Sn(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OLi2SnTe trigonal pyramids.