LiMg2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to three equivalent Li(1), four equivalent Mg(2), and five equivalent Mg(1) atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with six equivalent Li(1)Li3Mg9 cuboctahedra, corners with six equivalent Mg(2)Li4Mg8 cuboctahedra, corners with six equivalent Mg(1)Li5Mg7 cuboctahedra, edges with four equivalent Li(1)Li3Mg9 cuboctahedra, edges with five equivalent Mg(1)Li5Mg7 cuboctahedra, edges with nine equivalent Mg(2)Li4Mg8 cuboctahedra, faces with six equivalent Li(1)Li3Mg9 cuboctahedra, faces with six equivalent Mg(2)Li4Mg8 cuboctahedra, and faces with eight equivalent Mg(1)Li5Mg7 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to five equivalent Li(1), three equivalent Mg(2), and four equivalent Mg(1) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(1)Li3Mg9 cuboctahedra, corners with six equivalent Mg(2)Li4Mg8 cuboctahedra, corners with six equivalent Mg(1)Li5Mg7 cuboctahedra, edges with five equivalent Li(1)Li3Mg9 cuboctahedra, edges with six equivalent Mg(1)Li5Mg7 cuboctahedra, edges with seven equivalent Mg(2)Li4Mg8 cuboctahedra, faces with five equivalent Mg(1)Li5Mg7 cuboctahedra, faces with seven equivalent Mg(2)Li4Mg8 cuboctahedra, and faces with eight equivalent Li(1)Li3Mg9 cuboctahedra. In the second Mg site, Mg(2) is bonded to four equivalent Li(1), three equivalent Mg(1), and five equivalent Mg(2) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent Li(1)Li3Mg9 cuboctahedra, corners with six equivalent Mg(2)Li4Mg8 cuboctahedra, corners with six equivalent Mg(1)Li5Mg7 cuboctahedra, edges with two equivalent Mg(2)Li4Mg8 cuboctahedra, edges with seven equivalent Mg(1)Li5Mg7 cuboctahedra, edges with nine equivalent Li(1)Li3Mg9 cuboctahedra, faces with six equivalent Li(1)Li3Mg9 cuboctahedra, faces with seven equivalent Mg(2)Li4Mg8 cuboctahedra, and faces with seven equivalent Mg(1)Li5Mg7 cuboctahedra.
LiMg2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to three equivalent Li(1), four equivalent Mg(2), and five equivalent Mg(1) atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with six equivalent Li(1)Li3Mg9 cuboctahedra, corners with six equivalent Mg(2)Li4Mg8 cuboctahedra, corners with six equivalent Mg(1)Li5Mg7 cuboctahedra, edges with four equivalent Li(1)Li3Mg9 cuboctahedra, edges with five equivalent Mg(1)Li5Mg7 cuboctahedra, edges with nine equivalent Mg(2)Li4Mg8 cuboctahedra, faces with six equivalent Li(1)Li3Mg9 cuboctahedra, faces with six equivalent Mg(2)Li4Mg8 cuboctahedra, and faces with eight equivalent Mg(1)Li5Mg7 cuboctahedra. There is one shorter (3.11 Å) and two longer (3.20 Å) Li(1)-Li(1) bond lengths. There are two shorter (3.10 Å) and two longer (3.12 Å) Li(1)-Mg(2) bond lengths. There are a spread of Li(1)-Mg(1) bond distances ranging from 3.08-3.10 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to five equivalent Li(1), three equivalent Mg(2), and four equivalent Mg(1) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(1)Li3Mg9 cuboctahedra, corners with six equivalent Mg(2)Li4Mg8 cuboctahedra, corners with six equivalent Mg(1)Li5Mg7 cuboctahedra, edges with five equivalent Li(1)Li3Mg9 cuboctahedra, edges with six equivalent Mg(1)Li5Mg7 cuboctahedra, edges with seven equivalent Mg(2)Li4Mg8 cuboctahedra, faces with five equivalent Mg(1)Li5Mg7 cuboctahedra, faces with seven equivalent Mg(2)Li4Mg8 cuboctahedra, and faces with eight equivalent Li(1)Li3Mg9 cuboctahedra. There is one shorter (3.11 Å) and two longer (3.14 Å) Mg(1)-Mg(2) bond lengths. There are two shorter (3.11 Å) and two longer (3.20 Å) Mg(1)-Mg(1) bond lengths. In the second Mg site, Mg(2) is bonded to four equivalent Li(1), three equivalent Mg(1), and five equivalent Mg(2) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent Li(1)Li3Mg9 cuboctahedra, corners with six equivalent Mg(2)Li4Mg8 cuboctahedra, corners with six equivalent Mg(1)Li5Mg7 cuboctahedra, edges with two equivalent Mg(2)Li4Mg8 cuboctahedra, edges with seven equivalent Mg(1)Li5Mg7 cuboctahedra, edges with nine equivalent Li(1)Li3Mg9 cuboctahedra, faces with six equivalent Li(1)Li3Mg9 cuboctahedra, faces with seven equivalent Mg(2)Li4Mg8 cuboctahedra, and faces with seven equivalent Mg(1)Li5Mg7 cuboctahedra. There are a spread of Mg(2)-Mg(2) bond distances ranging from 3.06-3.20 Å.