TiO2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two 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 OTi4 tetrahedra that share corners with ten equivalent O(1)Ti4 tetrahedra, corners with six equivalent O(2)Ti5 trigonal bipyramids, edges with two equivalent O(1)Ti4 tetrahedra, and edges with six equivalent O(2)Ti5 trigonal bipyramids. In the second O site, O(2) is bonded to one Ti(2) and four equivalent Ti(1) atoms to form distorted OTi5 trigonal bipyramids that share corners with six equivalent O(1)Ti4 tetrahedra, corners with ten equivalent O(2)Ti5 trigonal bipyramids, edges with six equivalent O(1)Ti4 tetrahedra, and edges with six equivalent O(2)Ti5 trigonal bipyramids.
TiO2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. All Ti(1)-O(1) bond lengths are 1.99 Å. All Ti(1)-O(2) bond lengths are 2.26 Å. In the second Ti site, Ti(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. All Ti(2)-O(2) bond lengths are 2.12 Å. All Ti(2)-O(1) bond lengths are 2.10 Å. There are two 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 OTi4 tetrahedra that share corners with ten equivalent O(1)Ti4 tetrahedra, corners with six equivalent O(2)Ti5 trigonal bipyramids, edges with two equivalent O(1)Ti4 tetrahedra, and edges with six equivalent O(2)Ti5 trigonal bipyramids. In the second O site, O(2) is bonded to one Ti(2) and four equivalent Ti(1) atoms to form distorted OTi5 trigonal bipyramids that share corners with six equivalent O(1)Ti4 tetrahedra, corners with ten equivalent O(2)Ti5 trigonal bipyramids, edges with six equivalent O(1)Ti4 tetrahedra, and edges with six equivalent O(2)Ti5 trigonal bipyramids.