MgTi7H16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to eight equivalent H(2) atoms. In the second Ti site, Ti(2) is bonded in a body-centered cubic geometry to four equivalent H(1) and four equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to one Mg(1) and three equivalent Ti(2) atoms to form HMgTi3 tetrahedra that share corners with six equivalent H(2)Ti4 tetrahedra, corners with ten equivalent H(1)MgTi3 tetrahedra, edges with three equivalent H(1)MgTi3 tetrahedra, and edges with three equivalent H(2)Ti4 tetrahedra. In the second H site, H(2) is bonded to one Ti(1) and three equivalent Ti(2) atoms to form HTi4 tetrahedra that share corners with six equivalent H(1)MgTi3 tetrahedra, corners with ten equivalent H(2)Ti4 tetrahedra, edges with three equivalent H(1)MgTi3 tetrahedra, and edges with three equivalent H(2)Ti4 tetrahedra.
MgTi7H16 is Fluorite-derived structured and crystallizes in the cubic Fm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent H(1) atoms. All Mg(1)-H(1) bond lengths are 1.97 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to eight equivalent H(2) atoms. All Ti(1)-H(2) bond lengths are 1.92 Å. In the second Ti site, Ti(2) is bonded in a body-centered cubic geometry to four equivalent H(1) and four equivalent H(2) atoms. All Ti(2)-H(1) bond lengths are 1.91 Å. All Ti(2)-H(2) bond lengths are 1.93 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded to one Mg(1) and three equivalent Ti(2) atoms to form HMgTi3 tetrahedra that share corners with six equivalent H(2)Ti4 tetrahedra, corners with ten equivalent H(1)MgTi3 tetrahedra, edges with three equivalent H(1)MgTi3 tetrahedra, and edges with three equivalent H(2)Ti4 tetrahedra. In the second H site, H(2) is bonded to one Ti(1) and three equivalent Ti(2) atoms to form HTi4 tetrahedra that share corners with six equivalent H(1)MgTi3 tetrahedra, corners with ten equivalent H(2)Ti4 tetrahedra, edges with three equivalent H(1)MgTi3 tetrahedra, and edges with three equivalent H(2)Ti4 tetrahedra.