MgLi2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(2), six equivalent Li(1), and four equivalent Mg(1) atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen equivalent Li(1)Li8Mg4 cuboctahedra, edges with four equivalent Li(2)Li6Mg6 cuboctahedra, edges with six equivalent Li(1)Li8Mg4 cuboctahedra, edges with eight equivalent Mg(1)Li9Mg3 cuboctahedra, faces with four equivalent Li(2)Li6Mg6 cuboctahedra, faces with eight equivalent Li(1)Li8Mg4 cuboctahedra, and faces with eight equivalent Mg(1)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to six equivalent Li(1) and six equivalent Mg(1) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with eighteen equivalent Mg(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(2)Li6Mg6 cuboctahedra, edges with twelve equivalent Li(1)Li8Mg4 cuboctahedra, faces with two equivalent Li(2)Li6Mg6 cuboctahedra, faces with six equivalent Mg(1)Li9Mg3 cuboctahedra, and faces with twelve equivalent Li(1)Li8Mg4 cuboctahedra. Mg(1) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Mg(1) atoms to form MgLi9Mg3 cuboctahedra that share corners with nine equivalent Li(2)Li6Mg6 cuboctahedra, corners with nine equivalent Mg(1)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with twelve equivalent Li(1)Li8Mg4 cuboctahedra, faces with three equivalent Li(2)Li6Mg6 cuboctahedra, faces with five equivalent Mg(1)Li9Mg3 cuboctahedra, and faces with twelve equivalent Li(1)Li8Mg4 cuboctahedra.
MgLi2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(2), six equivalent Li(1), and four equivalent Mg(1) atoms to form LiLi8Mg4 cuboctahedra that share corners with eighteen equivalent Li(1)Li8Mg4 cuboctahedra, edges with four equivalent Li(2)Li6Mg6 cuboctahedra, edges with six equivalent Li(1)Li8Mg4 cuboctahedra, edges with eight equivalent Mg(1)Li9Mg3 cuboctahedra, faces with four equivalent Li(2)Li6Mg6 cuboctahedra, faces with eight equivalent Li(1)Li8Mg4 cuboctahedra, and faces with eight equivalent Mg(1)Li9Mg3 cuboctahedra. Both Li(1)-Li(2) bond lengths are 3.09 Å. All Li(1)-Li(1) bond lengths are 3.06 Å. All Li(1)-Mg(1) bond lengths are 3.09 Å. In the second Li site, Li(2) is bonded to six equivalent Li(1) and six equivalent Mg(1) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with eighteen equivalent Mg(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(2)Li6Mg6 cuboctahedra, edges with twelve equivalent Li(1)Li8Mg4 cuboctahedra, faces with two equivalent Li(2)Li6Mg6 cuboctahedra, faces with six equivalent Mg(1)Li9Mg3 cuboctahedra, and faces with twelve equivalent Li(1)Li8Mg4 cuboctahedra. All Li(2)-Mg(1) bond lengths are 3.06 Å. Mg(1) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Mg(1) atoms to form MgLi9Mg3 cuboctahedra that share corners with nine equivalent Li(2)Li6Mg6 cuboctahedra, corners with nine equivalent Mg(1)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with twelve equivalent Li(1)Li8Mg4 cuboctahedra, faces with three equivalent Li(2)Li6Mg6 cuboctahedra, faces with five equivalent Mg(1)Li9Mg3 cuboctahedra, and faces with twelve equivalent Li(1)Li8Mg4 cuboctahedra. All Mg(1)-Mg(1) bond lengths are 3.06 Å.