Mg3Li crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six equivalent Li(1) and six equivalent Mg(2) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent Li(1)Li6Mg6 cuboctahedra, corners with twelve equivalent Mg(1)Mg12 cuboctahedra, edges with six equivalent Li(1)Li6Mg6 cuboctahedra, edges with twelve equivalent Mg(2)Li3Mg9 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with six equivalent Li(1)Li6Mg6 cuboctahedra, and faces with twelve equivalent Mg(2)Li3Mg9 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Li(1)Li6Mg6 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(2)Li3Mg9 cuboctahedra, faces with two equivalent Li(1)Li6Mg6 cuboctahedra, faces with six equivalent Mg(1)Mg12 cuboctahedra, and faces with twelve equivalent Mg(2)Li3Mg9 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Li(1), three equivalent Mg(1), and six equivalent Mg(2) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with eighteen equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Li(1)Li6Mg6 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, faces with six equivalent Li(1)Li6Mg6 cuboctahedra, faces with six equivalent Mg(1)Mg12 cuboctahedra, and faces with eight equivalent Mg(2)Li3Mg9 cuboctahedra.
Mg3Li crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded to six equivalent Li(1) and six equivalent Mg(2) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent Li(1)Li6Mg6 cuboctahedra, corners with twelve equivalent Mg(1)Mg12 cuboctahedra, edges with six equivalent Li(1)Li6Mg6 cuboctahedra, edges with twelve equivalent Mg(2)Li3Mg9 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with six equivalent Li(1)Li6Mg6 cuboctahedra, and faces with twelve equivalent Mg(2)Li3Mg9 cuboctahedra. All Li(1)-Li(1) bond lengths are 3.15 Å. All Li(1)-Mg(2) bond lengths are 3.05 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with twelve equivalent Li(1)Li6Mg6 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(2)Li3Mg9 cuboctahedra, faces with two equivalent Li(1)Li6Mg6 cuboctahedra, faces with six equivalent Mg(1)Mg12 cuboctahedra, and faces with twelve equivalent Mg(2)Li3Mg9 cuboctahedra. All Mg(1)-Mg(1) bond lengths are 3.15 Å. All Mg(1)-Mg(2) bond lengths are 3.18 Å. In the second Mg site, Mg(2) is bonded to three equivalent Li(1), three equivalent Mg(1), and six equivalent Mg(2) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with eighteen equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Li(1)Li6Mg6 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Mg(1)Mg12 cuboctahedra, faces with six equivalent Li(1)Li6Mg6 cuboctahedra, faces with six equivalent Mg(1)Mg12 cuboctahedra, and faces with eight equivalent Mg(2)Li3Mg9 cuboctahedra. All Mg(2)-Mg(2) bond lengths are 3.15 Å.