Mg6TiH16 crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent H(1) and four equivalent H(2) atoms. Ti(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 Ti(1) atom to form a mixture of corner and edge-sharing HMg3Ti tetrahedra. In the second H site, H(2) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms.
Mg6TiH16 crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a distorted body-centered cubic geometry to four equivalent H(1) and four equivalent H(2) atoms. All Mg(1)-H(1) bond lengths are 2.13 Å. All Mg(1)-H(2) bond lengths are 1.97 Å. Ti(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. All Ti(1)-H(1) bond lengths are 1.85 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Mg(1) and one Ti(1) atom to form a mixture of corner and edge-sharing HMg3Ti tetrahedra. In the second H site, H(2) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms.