TiO2 is Rutile-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1,2) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1,2) and two equivalent Ti(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1,2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1,2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1,2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1,2) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1,2) and two equivalent Ti(3) atoms.
TiO2 is Rutile-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1,2) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. The Ti(1,2)-O(1) bond length is 1.96 Å. The Ti(1,2)-O(5) bond length is 1.98 Å. Both Ti(1,2)-O(2) bond lengths are 1.95 Å. Both Ti(1,2)-O(4) bond lengths are 1.97 Å. In the second Ti site, Ti(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. The Ti(3)-O(3) bond length is 1.97 Å. The Ti(3)-O(4) bond length is 1.97 Å. Both Ti(3)-O(1) bond lengths are 1.96 Å. Both Ti(3)-O(6) bond lengths are 1.96 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1,2) and two equivalent Ti(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1,2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1,2) atoms. Both O(3)-Ti(1,2) bond lengths are 1.97 Å. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1,2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1,2) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1,2) and two equivalent Ti(3) atoms. The O(6)-Ti(1,2) bond length is 1.96 Å.