Ti3O5 crystallizes in the monoclinic Cc space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) 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 third O site, O(3) is bonded to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids.
Ti3O5 crystallizes in the monoclinic Cc space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. The Ti(1)-O(1) bond length is 1.98 Å. The Ti(1)-O(2) bond length is 2.07 Å. The Ti(1)-O(3) bond length is 2.18 Å. The Ti(1)-O(4) bond length is 1.88 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Ti(1)-O(5) bond length. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. The Ti(2)-O(1) bond length is 1.88 Å. The Ti(2)-O(2) bond length is 2.06 Å. The Ti(2)-O(4) bond length is 2.00 Å. The Ti(2)-O(5) bond length is 2.17 Å. There is one shorter (2.00 Å) and one longer (2.04 Å) Ti(2)-O(3) bond length. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. The Ti(3)-O(1) bond length is 2.01 Å. The Ti(3)-O(3) bond length is 2.02 Å. The Ti(3)-O(4) bond length is 1.98 Å. The Ti(3)-O(5) bond length is 2.02 Å. There is one shorter (2.02 Å) and one longer (2.06 Å) Ti(3)-O(2) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) 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 third O site, O(3) is bonded to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids.