LiMg2 crystallizes in the trigonal R32 space group. Li(1) is bonded to three equivalent Li(1), three equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with six equivalent Mg(2)Li6Mg6 cuboctahedra, corners with twelve equivalent Li(1)Li3Mg9 cuboctahedra, edges with six equivalent Li(1)Li3Mg9 cuboctahedra, edges with twelve equivalent Mg(1)Li4Mg8 cuboctahedra, faces with four equivalent Li(1)Li3Mg9 cuboctahedra, faces with four equivalent Mg(2)Li6Mg6 cuboctahedra, and faces with twelve equivalent Mg(1)Li4Mg8 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(2) is bonded to six equivalent Li(1) and six equivalent Mg(1) atoms to form MgLi6Mg6 cuboctahedra that share corners with six equivalent Mg(2)Li6Mg6 cuboctahedra, corners with twelve equivalent Li(1)Li3Mg9 cuboctahedra, edges with six equivalent Mg(2)Li6Mg6 cuboctahedra, edges with twelve equivalent Mg(1)Li4Mg8 cuboctahedra, faces with eight equivalent Li(1)Li3Mg9 cuboctahedra, and faces with twelve equivalent Mg(1)Li4Mg8 cuboctahedra. In the second Mg site, Mg(1) is bonded to four equivalent Li(1), two equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen equivalent Mg(1)Li4Mg8 cuboctahedra, edges with four equivalent Mg(2)Li6Mg6 cuboctahedra, edges with six equivalent Mg(1)Li4Mg8 cuboctahedra, edges with eight equivalent Li(1)Li3Mg9 cuboctahedra, faces with four equivalent Mg(2)Li6Mg6 cuboctahedra, faces with eight equivalent Li(1)Li3Mg9 cuboctahedra, and faces with eight equivalent Mg(1)Li4Mg8 cuboctahedra.
LiMg2 crystallizes in the trigonal R32 space group. Li(1) is bonded to three equivalent Li(1), three equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with six equivalent Mg(2)Li6Mg6 cuboctahedra, corners with twelve equivalent Li(1)Li3Mg9 cuboctahedra, edges with six equivalent Li(1)Li3Mg9 cuboctahedra, edges with twelve equivalent Mg(1)Li4Mg8 cuboctahedra, faces with four equivalent Li(1)Li3Mg9 cuboctahedra, faces with four equivalent Mg(2)Li6Mg6 cuboctahedra, and faces with twelve equivalent Mg(1)Li4Mg8 cuboctahedra. All Li(1)-Li(1) bond lengths are 3.13 Å. All Li(1)-Mg(2) bond lengths are 3.13 Å. There are three shorter (3.09 Å) and three longer (3.12 Å) Li(1)-Mg(1) bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg(2) is bonded to six equivalent Li(1) and six equivalent Mg(1) atoms to form MgLi6Mg6 cuboctahedra that share corners with six equivalent Mg(2)Li6Mg6 cuboctahedra, corners with twelve equivalent Li(1)Li3Mg9 cuboctahedra, edges with six equivalent Mg(2)Li6Mg6 cuboctahedra, edges with twelve equivalent Mg(1)Li4Mg8 cuboctahedra, faces with eight equivalent Li(1)Li3Mg9 cuboctahedra, and faces with twelve equivalent Mg(1)Li4Mg8 cuboctahedra. All Mg(2)-Mg(1) bond lengths are 3.11 Å. In the second Mg site, Mg(1) is bonded to four equivalent Li(1), two equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen equivalent Mg(1)Li4Mg8 cuboctahedra, edges with four equivalent Mg(2)Li6Mg6 cuboctahedra, edges with six equivalent Mg(1)Li4Mg8 cuboctahedra, edges with eight equivalent Li(1)Li3Mg9 cuboctahedra, faces with four equivalent Mg(2)Li6Mg6 cuboctahedra, faces with eight equivalent Li(1)Li3Mg9 cuboctahedra, and faces with eight equivalent Mg(1)Li4Mg8 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.14 Å) Mg(1)-Mg(1) bond lengths.