In2TiO5 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one O(1), one O(2), one O(3), and three equivalent O(5) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent In(1)O6 octahedra, corners with four equivalent In(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-65°. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(3), two equivalent O(4), and three equivalent O(2) atoms to form InO6 octahedra that share corners with two equivalent In(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent In(2)O6 octahedra, and edges with four equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. In the second In site, In(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form InO6 octahedra that share corners with two equivalent In(1)O6 octahedra, corners with two equivalent In(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent In(1)O6 octahedra, and edges with two equivalent In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent In(2) atoms. In the second O site, O(2) is bonded to one Ti(1) and three equivalent In(1) atoms to form OTiIn3 tetrahedra that share corners with two equivalent O(2)TiIn3 tetrahedra, corners with four equivalent O(4)In4 tetrahedra, corners with four equivalent O(3)TiIn3 tetrahedra,  an edgeedge with one O(4)In4 tetrahedra, and edges with two equivalent O(2)TiIn3 tetrahedra. In the third O site, O(3) is bonded to one Ti(1), one In(1), and two equivalent In(2) atoms to form distorted OTiIn3 tetrahedra that share corners with two equivalent O(4)In4 tetrahedra, corners with two equivalent O(3)TiIn3 tetrahedra, corners with four equivalent O(2)TiIn3 tetrahedra, and edges with two equivalent O(4)In4 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form OIn4 tetrahedra that share corners with two equivalent O(3)TiIn3 tetrahedra, corners with four equivalent O(4)In4 tetrahedra, corners with four equivalent O(2)TiIn3 tetrahedra,  an edgeedge with one O(2)TiIn3 tetrahedra, and edges with two equivalent O(3)TiIn3 tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms.
In2TiO5 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one O(1), one O(2), one O(3), and three equivalent O(5) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent In(1)O6 octahedra, corners with four equivalent In(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-65°. The Ti(1)-O(1) bond length is 1.82 Å. The Ti(1)-O(2) bond length is 2.05 Å. The Ti(1)-O(3) bond length is 2.03 Å. There are two shorter (1.84 Å) and one longer (2.25 Å) Ti(1)-O(5) bond length. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(3), two equivalent O(4), and three equivalent O(2) atoms to form InO6 octahedra that share corners with two equivalent In(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent In(2)O6 octahedra, and edges with four equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. The In(1)-O(3) bond length is 2.20 Å. Both In(1)-O(4) bond lengths are 2.25 Å. There is one shorter (2.19 Å) and two longer (2.23 Å) In(1)-O(2) bond lengths. In the second In site, In(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form InO6 octahedra that share corners with two equivalent In(1)O6 octahedra, corners with two equivalent In(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent In(1)O6 octahedra, and edges with two equivalent In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. Both In(2)-O(1) bond lengths are 2.22 Å. Both In(2)-O(3) bond lengths are 2.25 Å. There is one shorter (2.12 Å) and one longer (2.16 Å) In(2)-O(4) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent In(2) atoms. In the second O site, O(2) is bonded to one Ti(1) and three equivalent In(1) atoms to form OTiIn3 tetrahedra that share corners with two equivalent O(2)TiIn3 tetrahedra, corners with four equivalent O(4)In4 tetrahedra, corners with four equivalent O(3)TiIn3 tetrahedra,  an edgeedge with one O(4)In4 tetrahedra, and edges with two equivalent O(2)TiIn3 tetrahedra. In the third O site, O(3) is bonded to one Ti(1), one In(1), and two equivalent In(2) atoms to form distorted OTiIn3 tetrahedra that share corners with two equivalent O(4)In4 tetrahedra, corners with two equivalent O(3)TiIn3 tetrahedra, corners with four equivalent O(2)TiIn3 tetrahedra, and edges with two equivalent O(4)In4 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form OIn4 tetrahedra that share corners with two equivalent O(3)TiIn3 tetrahedra, corners with four equivalent O(4)In4 tetrahedra, corners with four equivalent O(2)TiIn3 tetrahedra,  an edgeedge with one O(2)TiIn3 tetrahedra, and edges with two equivalent O(3)TiIn3 tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms.