MgLi2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Li(2), four equivalent Li(1), and five equivalent Mg(1) atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with five equivalent Mg(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(1)Li7Mg5 cuboctahedra, edges with seven equivalent Li(2)Li8Mg4 cuboctahedra, faces with five equivalent Li(1)Li7Mg5 cuboctahedra, faces with seven equivalent Li(2)Li8Mg4 cuboctahedra, and faces with eight equivalent Mg(1)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to three equivalent Li(1), five equivalent Li(2), and four equivalent Mg(1) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with two equivalent Li(2)Li8Mg4 cuboctahedra, edges with seven equivalent Li(1)Li7Mg5 cuboctahedra, edges with nine equivalent Mg(1)Li9Mg3 cuboctahedra, faces with six equivalent Mg(1)Li9Mg3 cuboctahedra, faces with seven equivalent Li(1)Li7Mg5 cuboctahedra, and faces with seven equivalent Li(2)Li8Mg4 cuboctahedra. Mg(1) is bonded to four equivalent Li(2), five equivalent Li(1), and three equivalent Mg(1) atoms to form distorted MgLi9Mg3 cuboctahedra that share corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with four equivalent Mg(1)Li9Mg3 cuboctahedra, edges with five equivalent Li(1)Li7Mg5 cuboctahedra, edges with nine equivalent Li(2)Li8Mg4 cuboctahedra, faces with six equivalent Li(2)Li8Mg4 cuboctahedra, faces with six equivalent Mg(1)Li9Mg3 cuboctahedra, and faces with eight equivalent Li(1)Li7Mg5 cuboctahedra.
MgLi2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Li(2), four equivalent Li(1), and five equivalent Mg(1) atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with five equivalent Mg(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(1)Li7Mg5 cuboctahedra, edges with seven equivalent Li(2)Li8Mg4 cuboctahedra, faces with five equivalent Li(1)Li7Mg5 cuboctahedra, faces with seven equivalent Li(2)Li8Mg4 cuboctahedra, and faces with eight equivalent Mg(1)Li9Mg3 cuboctahedra. There are two shorter (3.02 Å) and one longer (3.10 Å) Li(1)-Li(2) bond length. There are two shorter (3.08 Å) and two longer (3.11 Å) Li(1)-Li(1) bond lengths. There are a spread of Li(1)-Mg(1) bond distances ranging from 3.06-3.08 Å. In the second Li site, Li(2) is bonded to three equivalent Li(1), five equivalent Li(2), and four equivalent Mg(1) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with two equivalent Li(2)Li8Mg4 cuboctahedra, edges with seven equivalent Li(1)Li7Mg5 cuboctahedra, edges with nine equivalent Mg(1)Li9Mg3 cuboctahedra, faces with six equivalent Mg(1)Li9Mg3 cuboctahedra, faces with seven equivalent Li(1)Li7Mg5 cuboctahedra, and faces with seven equivalent Li(2)Li8Mg4 cuboctahedra. There are a spread of Li(2)-Li(2) bond distances ranging from 3.04-3.11 Å. There are two shorter (3.03 Å) and two longer (3.05 Å) Li(2)-Mg(1) bond lengths. Mg(1) is bonded to four equivalent Li(2), five equivalent Li(1), and three equivalent Mg(1) atoms to form distorted MgLi9Mg3 cuboctahedra that share corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li9Mg3 cuboctahedra, edges with four equivalent Mg(1)Li9Mg3 cuboctahedra, edges with five equivalent Li(1)Li7Mg5 cuboctahedra, edges with nine equivalent Li(2)Li8Mg4 cuboctahedra, faces with six equivalent Li(2)Li8Mg4 cuboctahedra, faces with six equivalent Mg(1)Li9Mg3 cuboctahedra, and faces with eight equivalent Li(1)Li7Mg5 cuboctahedra. There are two shorter (3.11 Å) and one longer (3.16 Å) Mg(1)-Mg(1) bond length.