TiO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Ti site, Ti(3) is bonded to one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the fourth Ti site, Ti(4) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(3) atoms. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(4) and two equivalent Ti(3) atoms. In the third O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fourth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(2) atoms. In the fifth O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(4) atoms. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(4) atoms. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the eighth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(1) atoms.
TiO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. The Ti(1)-O(1) bond length is 2.05 Å. The Ti(1)-O(3) bond length is 1.91 Å. Both Ti(1)-O(4) bond lengths are 1.91 Å. Both Ti(1)-O(7) bond lengths are 2.01 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. The Ti(2)-O(2) bond length is 1.91 Å. The Ti(2)-O(5) bond length is 2.07 Å. Both Ti(2)-O(3) bond lengths are 1.99 Å. Both Ti(2)-O(8) bond lengths are 1.92 Å. In the third Ti site, Ti(3) is bonded to one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. The Ti(3)-O(7) bond length is 1.90 Å. The Ti(3)-O(8) bond length is 2.03 Å. Both Ti(3)-O(5) bond lengths are 1.92 Å. Both Ti(3)-O(6) bond lengths are 2.01 Å. In the fourth Ti site, Ti(4) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. The Ti(4)-O(4) bond length is 2.05 Å. The Ti(4)-O(6) bond length is 1.89 Å. Both Ti(4)-O(1) bond lengths are 1.93 Å. Both Ti(4)-O(2) bond lengths are 2.01 Å. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(3) atoms. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(4) and two equivalent Ti(3) atoms. In the third O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fourth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(2) atoms. In the fifth O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(4) atoms. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(4) atoms. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the eighth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(1) atoms.