Li5Mg crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(3), six equivalent Li(2), and two equivalent Mg(1) atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with twelve equivalent Li(2)Li10Mg2 cuboctahedra, edges with four equivalent Mg(1)Li12 cuboctahedra, edges with six equivalent Li(1)Li10Mg2 cuboctahedra, edges with eight equivalent Li(3)Li9Mg3 cuboctahedra, faces with four equivalent Mg(1)Li12 cuboctahedra, faces with eight equivalent Li(2)Li10Mg2 cuboctahedra, and faces with eight equivalent Li(3)Li9Mg3 cuboctahedra. In the second Li site, Li(2) is bonded to three equivalent Li(1), three equivalent Li(2), four equivalent Li(3), and two equivalent Mg(1) atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with twelve equivalent Li(2)Li10Mg2 cuboctahedra, edges with four equivalent Mg(1)Li12 cuboctahedra, edges with six equivalent Li(2)Li10Mg2 cuboctahedra, edges with eight equivalent Li(3)Li9Mg3 cuboctahedra, faces with four equivalent Li(1)Li10Mg2 cuboctahedra, faces with four equivalent Li(2)Li10Mg2 cuboctahedra, faces with four equivalent Mg(1)Li12 cuboctahedra, and faces with eight equivalent Li(3)Li9Mg3 cuboctahedra. In the third Li site, Li(3) is bonded to two equivalent Li(1), three equivalent Li(3), four equivalent Li(2), and three equivalent Mg(1) atoms to form LiLi9Mg3 cuboctahedra that share corners with six equivalent Mg(1)Li12 cuboctahedra, corners with twelve equivalent Li(3)Li9Mg3 cuboctahedra, edges with four equivalent Li(1)Li10Mg2 cuboctahedra, edges with six equivalent Li(3)Li9Mg3 cuboctahedra, edges with eight equivalent Li(2)Li10Mg2 cuboctahedra, faces with four equivalent Li(1)Li10Mg2 cuboctahedra, faces with four equivalent Li(3)Li9Mg3 cuboctahedra, faces with four equivalent Mg(1)Li12 cuboctahedra, and faces with eight equivalent Li(2)Li10Mg2 cuboctahedra. Mg(1) is bonded to two equivalent Li(1), four equivalent Li(2), and six equivalent Li(3) atoms to form MgLi12 cuboctahedra that share corners with six equivalent Mg(1)Li12 cuboctahedra, corners with twelve equivalent Li(3)Li9Mg3 cuboctahedra, edges with four equivalent Li(1)Li10Mg2 cuboctahedra, edges with six equivalent Mg(1)Li12 cuboctahedra, edges with eight equivalent Li(2)Li10Mg2 cuboctahedra, faces with four equivalent Li(1)Li10Mg2 cuboctahedra, faces with eight equivalent Li(2)Li10Mg2 cuboctahedra, and faces with eight equivalent Li(3)Li9Mg3 cuboctahedra.
Li5Mg crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(3), six equivalent Li(2), and two equivalent Mg(1) atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with twelve equivalent Li(2)Li10Mg2 cuboctahedra, edges with four equivalent Mg(1)Li12 cuboctahedra, edges with six equivalent Li(1)Li10Mg2 cuboctahedra, edges with eight equivalent Li(3)Li9Mg3 cuboctahedra, faces with four equivalent Mg(1)Li12 cuboctahedra, faces with eight equivalent Li(2)Li10Mg2 cuboctahedra, and faces with eight equivalent Li(3)Li9Mg3 cuboctahedra. All Li(1)-Li(3) bond lengths are 3.06 Å. There are four shorter (3.04 Å) and two longer (3.08 Å) Li(1)-Li(2) bond lengths. Both Li(1)-Mg(1) bond lengths are 3.04 Å. In the second Li site, Li(2) is bonded to three equivalent Li(1), three equivalent Li(2), four equivalent Li(3), and two equivalent Mg(1) atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with twelve equivalent Li(2)Li10Mg2 cuboctahedra, edges with four equivalent Mg(1)Li12 cuboctahedra, edges with six equivalent Li(2)Li10Mg2 cuboctahedra, edges with eight equivalent Li(3)Li9Mg3 cuboctahedra, faces with four equivalent Li(1)Li10Mg2 cuboctahedra, faces with four equivalent Li(2)Li10Mg2 cuboctahedra, faces with four equivalent Mg(1)Li12 cuboctahedra, and faces with eight equivalent Li(3)Li9Mg3 cuboctahedra. There are two shorter (3.04 Å) and one longer (3.08 Å) Li(2)-Li(2) bond length. There are three shorter (3.05 Å) and one longer (3.07 Å) Li(2)-Li(3) bond length. Both Li(2)-Mg(1) bond lengths are 3.05 Å. In the third Li site, Li(3) is bonded to two equivalent Li(1), three equivalent Li(3), four equivalent Li(2), and three equivalent Mg(1) atoms to form LiLi9Mg3 cuboctahedra that share corners with six equivalent Mg(1)Li12 cuboctahedra, corners with twelve equivalent Li(3)Li9Mg3 cuboctahedra, edges with four equivalent Li(1)Li10Mg2 cuboctahedra, edges with six equivalent Li(3)Li9Mg3 cuboctahedra, edges with eight equivalent Li(2)Li10Mg2 cuboctahedra, faces with four equivalent Li(1)Li10Mg2 cuboctahedra, faces with four equivalent Li(3)Li9Mg3 cuboctahedra, faces with four equivalent Mg(1)Li12 cuboctahedra, and faces with eight equivalent Li(2)Li10Mg2 cuboctahedra. All Li(3)-Li(3) bond lengths are 3.05 Å. All Li(3)-Mg(1) bond lengths are 3.05 Å. Mg(1) is bonded to two equivalent Li(1), four equivalent Li(2), and six equivalent Li(3) atoms to form MgLi12 cuboctahedra that share corners with six equivalent Mg(1)Li12 cuboctahedra, corners with twelve equivalent Li(3)Li9Mg3 cuboctahedra, edges with four equivalent Li(1)Li10Mg2 cuboctahedra, edges with six equivalent Mg(1)Li12 cuboctahedra, edges with eight equivalent Li(2)Li10Mg2 cuboctahedra, faces with four equivalent Li(1)Li10Mg2 cuboctahedra, faces with eight equivalent Li(2)Li10Mg2 cuboctahedra, and faces with eight equivalent Li(3)Li9Mg3 cuboctahedra.