ThTi2H6 crystallizes in the hexagonal P6_3/mmc space group. Th(1) is bonded in a 9-coordinate geometry to three equivalent H(1) and six equivalent H(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted hexagonal planar geometry to two equivalent H(1) and four equivalent H(2) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to six equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a trigonal planar geometry to one Th(1), one Ti(1), and one Ti(2) atom. In the second H site, H(2) is bonded to two equivalent Th(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing HTh2Ti2 tetrahedra.
ThTi2H6 crystallizes in the hexagonal P6_3/mmc space group. Th(1) is bonded in a 9-coordinate geometry to three equivalent H(1) and six equivalent H(2) atoms. All Th(1)-H(1) bond lengths are 2.31 Å. There are three shorter (2.41 Å) and three longer (2.48 Å) Th(1)-H(2) bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted hexagonal planar geometry to two equivalent H(1) and four equivalent H(2) atoms. Both Ti(1)-H(1) bond lengths are 1.83 Å. All Ti(1)-H(2) bond lengths are 1.91 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to six equivalent H(1) atoms. All Ti(2)-H(1) bond lengths are 1.79 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a trigonal planar geometry to one Th(1), one Ti(1), and one Ti(2) atom. In the second H site, H(2) is bonded to two equivalent Th(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing HTh2Ti2 tetrahedra.