TiO2 crystallizes in the trigonal P3m1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(6)O4 tetrahedra, corners with two equivalent Ti(4)O4 tetrahedra, and edges with four equivalent Ti(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(4)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted edge-sharing TiO6 octahedra. In the fourth Ti site, Ti(4) is bonded to one O(10) and three equivalent O(4) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the fifth Ti site, Ti(5) is bonded to one O(12), one O(9), two equivalent O(11), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(6)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with four equivalent Ti(5)O6 octahedra. In the sixth Ti site, Ti(6) is bonded to one O(6) and three equivalent O(11) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-60°. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(6) and two equivalent Ti(5) atoms. In the second O site, O(12) is bonded in a trigonal non-coplanar geometry to three equivalent Ti(5) atoms. In the third O site, O(1) is bonded in a water-like geometry to two equivalent Ti(1) atoms. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the fifth O site, O(3) is bonded in a water-like geometry to two equivalent Ti(2) atoms. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(4) and two equivalent Ti(1) atoms. In the seventh O site, O(5) is bonded in a distorted T-shaped geometry to three equivalent Ti(2) atoms. In the eighth O site, O(6) is bonded in a distorted tetrahedral geometry to one Ti(6) and three equivalent Ti(1) atoms. In the ninth O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(5) atoms. In the tenth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Ti(2) atoms. In the eleventh O site, O(9) is bonded in a distorted T-shaped geometry to three equivalent Ti(5) atoms. In the twelfth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Ti(4) and three equivalent Ti(2) atoms.
TiO2 crystallizes in the trigonal P3m1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(6)O4 tetrahedra, corners with two equivalent Ti(4)O4 tetrahedra, and edges with four equivalent Ti(1)O6 octahedra. The Ti(1)-O(2) bond length is 1.96 Å. The Ti(1)-O(6) bond length is 2.14 Å. Both Ti(1)-O(1) bond lengths are 1.84 Å. Both Ti(1)-O(4) bond lengths are 2.12 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(4)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The Ti(2)-O(10) bond length is 2.16 Å. The Ti(2)-O(5) bond length is 1.96 Å. Both Ti(2)-O(3) bond lengths are 1.84 Å. Both Ti(2)-O(8) bond lengths are 2.11 Å. In the third Ti site, Ti(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form distorted edge-sharing TiO6 octahedra. All Ti(3)-O(7) bond lengths are 2.24 Å. All Ti(3)-O(8) bond lengths are 1.82 Å. In the fourth Ti site, Ti(4) is bonded to one O(10) and three equivalent O(4) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Ti(4)-O(10) bond length is 1.93 Å. All Ti(4)-O(4) bond lengths are 1.84 Å. In the fifth Ti site, Ti(5) is bonded to one O(12), one O(9), two equivalent O(11), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(6)O4 tetrahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with four equivalent Ti(5)O6 octahedra. The Ti(5)-O(12) bond length is 1.96 Å. The Ti(5)-O(9) bond length is 2.00 Å. Both Ti(5)-O(11) bond lengths are 2.12 Å. Both Ti(5)-O(7) bond lengths are 1.89 Å. In the sixth Ti site, Ti(6) is bonded to one O(6) and three equivalent O(11) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-60°. The Ti(6)-O(6) bond length is 1.96 Å. All Ti(6)-O(11) bond lengths are 1.82 Å. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(6) and two equivalent Ti(5) atoms. In the second O site, O(12) is bonded in a trigonal non-coplanar geometry to three equivalent Ti(5) atoms. In the third O site, O(1) is bonded in a water-like geometry to two equivalent Ti(1) atoms. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the fifth O site, O(3) is bonded in a water-like geometry to two equivalent Ti(2) atoms. In the sixth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(4) and two equivalent Ti(1) atoms. In the seventh O site, O(5) is bonded in a distorted T-shaped geometry to three equivalent Ti(2) atoms. In the eighth O site, O(6) is bonded in a distorted tetrahedral geometry to one Ti(6) and three equivalent Ti(1) atoms. In the ninth O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(5) atoms. In the tenth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Ti(2) atoms. In the eleventh O site, O(9) is bonded in a distorted T-shaped geometry to three equivalent Ti(5) atoms. In the twelfth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Ti(4) and three equivalent Ti(2) atoms.