Ti3O5 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 2-21°. In the second Ti site, Ti(2) is bonded to one O(4), two equivalent O(5), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Ti(3) and three equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the third O site, O(3) is bonded in a T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the fifth O site, O(5) is bonded in a square co-planar geometry to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms.
Ti3O5 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 2-21°. The Ti(1)-O(4) bond length is 2.13 Å. The Ti(1)-O(5) bond length is 2.14 Å. Both Ti(1)-O(1) bond lengths are 1.95 Å. There is one shorter (1.95 Å) and one longer (1.97 Å) Ti(1)-O(3) bond length. In the second Ti site, Ti(2) is bonded to one O(4), two equivalent O(5), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. The Ti(2)-O(4) bond length is 2.13 Å. There is one shorter (1.99 Å) and one longer (2.02 Å) Ti(2)-O(5) bond length. There are two shorter (1.97 Å) and one longer (2.14 Å) Ti(2)-O(2) bond length. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. The Ti(3)-O(1) bond length is 2.01 Å. The Ti(3)-O(2) bond length is 2.17 Å. The Ti(3)-O(3) bond length is 1.88 Å. The Ti(3)-O(5) bond length is 2.03 Å. Both Ti(3)-O(4) bond lengths are 1.96 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Ti(3) and three equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the third O site, O(3) is bonded in a T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the fifth O site, O(5) is bonded in a square co-planar geometry to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms.