Mg7VH16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a body-centered cubic geometry to four equivalent H(1) and four equivalent H(2) atoms. In the second Mg site, Mg(2) is bonded in a body-centered cubic geometry to eight equivalent H(2) atoms. V(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Mg(1) and one V(1) atom to form HMg3V tetrahedra that share corners with six equivalent H(2)Mg4 tetrahedra, corners with ten equivalent H(1)Mg3V tetrahedra, edges with three equivalent H(1)Mg3V tetrahedra, and edges with three equivalent H(2)Mg4 tetrahedra. In the second H site, H(2) is bonded to one Mg(2) and three equivalent Mg(1) atoms to form HMg4 tetrahedra that share corners with six equivalent H(1)Mg3V tetrahedra, corners with ten equivalent H(2)Mg4 tetrahedra, edges with three equivalent H(1)Mg3V tetrahedra, and edges with three equivalent H(2)Mg4 tetrahedra.
Mg7VH16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a body-centered cubic geometry to four equivalent H(1) and four equivalent H(2) atoms. All Mg(1)-H(1) bond lengths are 2.07 Å. All Mg(1)-H(2) bond lengths are 1.99 Å. In the second Mg site, Mg(2) is bonded in a body-centered cubic geometry to eight equivalent H(2) atoms. All Mg(2)-H(2) bond lengths are 2.06 Å. V(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. All V(1)-H(1) bond lengths are 1.86 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Mg(1) and one V(1) atom to form HMg3V tetrahedra that share corners with six equivalent H(2)Mg4 tetrahedra, corners with ten equivalent H(1)Mg3V tetrahedra, edges with three equivalent H(1)Mg3V tetrahedra, and edges with three equivalent H(2)Mg4 tetrahedra. In the second H site, H(2) is bonded to one Mg(2) and three equivalent Mg(1) atoms to form HMg4 tetrahedra that share corners with six equivalent H(1)Mg3V tetrahedra, corners with ten equivalent H(2)Mg4 tetrahedra, edges with three equivalent H(1)Mg3V tetrahedra, and edges with three equivalent H(2)Mg4 tetrahedra.