H2Ti6O13 crystallizes in the monoclinic C2/m 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(7), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(5), and three equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(2) atoms. H(1) is bonded in a single-bond geometry to one O(3) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. 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 distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one H(1) atom. In the fourth O site, O(4) is bonded to one Ti(3) and three equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O site, O(5) is bonded in a water-like geometry to one Ti(2) and one Ti(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a linear geometry to one Ti(1) and one Ti(3) atom.
H2Ti6O13 crystallizes in the monoclinic C2/m 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(7), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. The Ti(1)-O(1) bond length is 1.81 Å. The Ti(1)-O(2) bond length is 2.19 Å. The Ti(1)-O(3) bond length is 2.20 Å. The Ti(1)-O(7) bond length is 1.87 Å. Both Ti(1)-O(6) bond lengths are 1.95 Å. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(5), and three equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. The Ti(2)-O(2) bond length is 2.27 Å. The Ti(2)-O(3) bond length is 1.91 Å. The Ti(2)-O(5) bond length is 1.78 Å. There are two shorter (1.97 Å) and one longer (2.11 Å) Ti(2)-O(4) bond length. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(2) atoms. The Ti(3)-O(4) bond length is 2.31 Å. The Ti(3)-O(5) bond length is 1.97 Å. The Ti(3)-O(6) bond length is 2.03 Å. The Ti(3)-O(7) bond length is 1.76 Å. Both Ti(3)-O(2) bond lengths are 1.97 Å. H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. 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 distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one H(1) atom. In the fourth O site, O(4) is bonded to one Ti(3) and three equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O site, O(5) is bonded in a water-like geometry to one Ti(2) and one Ti(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a linear geometry to one Ti(1) and one Ti(3) atom.