TiVH4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Ti(1) is bonded in a body-centered cubic geometry to two equivalent H(2) and six equivalent H(1) atoms. V(1) is bonded in a body-centered cubic geometry to two equivalent H(1) and six equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Ti(1) and one V(1) atom to form HTi3V tetrahedra that share corners with six equivalent H(2)TiV3 tetrahedra, corners with ten equivalent H(1)Ti3V tetrahedra, edges with three equivalent H(1)Ti3V tetrahedra, and edges with three equivalent H(2)TiV3 tetrahedra. In the second H site, H(2) is bonded to one Ti(1) and three equivalent V(1) atoms to form HTiV3 tetrahedra that share corners with six equivalent H(1)Ti3V tetrahedra, corners with ten equivalent H(2)TiV3 tetrahedra, edges with three equivalent H(1)Ti3V tetrahedra, and edges with three equivalent H(2)TiV3 tetrahedra.
TiVH4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. Ti(1) is bonded in a body-centered cubic geometry to two equivalent H(2) and six equivalent H(1) atoms. Both Ti(1)-H(2) bond lengths are 1.91 Å. All Ti(1)-H(1) bond lengths are 1.88 Å. V(1) is bonded in a body-centered cubic geometry to two equivalent H(1) and six equivalent H(2) atoms. Both V(1)-H(1) bond lengths are 1.81 Å. All V(1)-H(2) bond lengths are 1.85 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Ti(1) and one V(1) atom to form HTi3V tetrahedra that share corners with six equivalent H(2)TiV3 tetrahedra, corners with ten equivalent H(1)Ti3V tetrahedra, edges with three equivalent H(1)Ti3V tetrahedra, and edges with three equivalent H(2)TiV3 tetrahedra. In the second H site, H(2) is bonded to one Ti(1) and three equivalent V(1) atoms to form HTiV3 tetrahedra that share corners with six equivalent H(1)Ti3V tetrahedra, corners with ten equivalent H(2)TiV3 tetrahedra, edges with three equivalent H(1)Ti3V tetrahedra, and edges with three equivalent H(2)TiV3 tetrahedra.