Ti3O5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(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 Ti site, Ti(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-54°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O site, O(2) is bonded in a T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to one Ti(1) and three equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.
Ti3O5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Ti(1)-O(1) bond lengths are 2.01 Å. Both Ti(1)-O(2) bond lengths are 1.93 Å. Both Ti(1)-O(3) bond lengths are 2.16 Å. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-54°. The Ti(2)-O(1) bond length is 2.15 Å. There is one shorter (1.90 Å) and one longer (1.96 Å) Ti(2)-O(2) bond length. There are two shorter (1.96 Å) and one longer (2.23 Å) Ti(2)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O site, O(2) is bonded in a T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to one Ti(1) and three equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.