Ti2VHO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. V(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. H(1) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ti(2), two equivalent V(1), and one H(1) atom. In the second O site, O(6) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent V(1) atoms. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one V(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one V(1) atom.
Ti2VHO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. The Ti(1)-O(2) bond length is 1.88 Å. The Ti(1)-O(4) bond length is 1.93 Å. There is one shorter (2.05 Å) and one longer (2.11 Å) Ti(1)-O(1) bond length. There is one shorter (1.90 Å) and one longer (2.07 Å) Ti(1)-O(3) bond length. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-56°. The Ti(2)-O(1) bond length is 1.82 Å. The Ti(2)-O(2) bond length is 1.98 Å. The Ti(2)-O(3) bond length is 2.01 Å. The Ti(2)-O(4) bond length is 1.95 Å. The Ti(2)-O(5) bond length is 2.18 Å. The Ti(2)-O(6) bond length is 2.02 Å. V(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. The V(1)-O(2) bond length is 2.04 Å. The V(1)-O(4) bond length is 2.08 Å. There is one shorter (2.09 Å) and one longer (2.15 Å) V(1)-O(5) bond length. There is one shorter (1.97 Å) and one longer (2.01 Å) V(1)-O(6) bond length. H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to one Ti(2), two equivalent V(1), and one H(1) atom. In the second O site, O(6) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent V(1) atoms. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one V(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one V(1) atom.