Zn2Ti3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing TiO6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing TiO6 octahedra. Zn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(2) and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Zn(1) atom. In the third O site, O(3) is bonded to one Ti(1), one Ti(2), and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OTi2Zn2 tetrahedra.
Zn2Ti3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing TiO6 octahedra. Both Ti(1)-O(2) bond lengths are 1.98 Å. All Ti(1)-O(3) bond lengths are 1.97 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form edge-sharing TiO6 octahedra. Both Ti(2)-O(1) bond lengths are 1.90 Å. Both Ti(2)-O(2) bond lengths are 2.08 Å. Both Ti(2)-O(3) bond lengths are 1.96 Å. Zn(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. The Zn(1)-O(1) bond length is 2.11 Å. The Zn(1)-O(2) bond length is 2.24 Å. There are two shorter (2.07 Å) and two longer (2.37 Å) Zn(1)-O(3) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(2) and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Zn(1) atom. In the third O site, O(3) is bonded to one Ti(1), one Ti(2), and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OTi2Zn2 tetrahedra.