LiMg crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(1), two equivalent Li(3), three equivalent Li(2), one Mg(2), two equivalent Mg(1), and two equivalent Mg(3) atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Mg(3)Li5Mg7 cuboctahedra, edges with two equivalent Li(2)Li7Mg5 cuboctahedra, edges with three equivalent Li(3)Li6Mg6 cuboctahedra, edges with three equivalent Mg(3)Li5Mg7 cuboctahedra, edges with four equivalent Mg(2)Li6Mg6 cuboctahedra, edges with six equivalent Mg(1)Li5Mg7 cuboctahedra, faces with two equivalent Li(1)Li7Mg5 cuboctahedra, faces with three equivalent Li(3)Li6Mg6 cuboctahedra, faces with three equivalent Mg(1)Li5Mg7 cuboctahedra, faces with three equivalent Mg(3)Li5Mg7 cuboctahedra, faces with four equivalent Mg(2)Li6Mg6 cuboctahedra, and faces with five equivalent Li(2)Li7Mg5 cuboctahedra. In the second Li site, Li(2) is bonded to two equivalent Li(2), two equivalent Li(3), three equivalent Li(1), one Mg(3), two equivalent Mg(1), and two equivalent Mg(2) atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent Li(2)Li7Mg5 cuboctahedra, corners with six equivalent Mg(1)Li5Mg7 cuboctahedra, corners with six equivalent Mg(2)Li6Mg6 cuboctahedra, edges with two equivalent Li(1)Li7Mg5 cuboctahedra, edges with three equivalent Mg(1)Li5Mg7 cuboctahedra, edges with three equivalent Mg(2)Li6Mg6 cuboctahedra, edges with four equivalent Mg(3)Li5Mg7 cuboctahedra, edges with six equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Li(2)Li7Mg5 cuboctahedra, faces with three equivalent Li(3)Li6Mg6 cuboctahedra, faces with three equivalent Mg(1)Li5Mg7 cuboctahedra, faces with three equivalent Mg(2)Li6Mg6 cuboctahedra, faces with four equivalent Mg(3)Li5Mg7 cuboctahedra, and faces with five equivalent Li(1)Li7Mg5 cuboctahedra. In the third Li site, Li(3) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), one Mg(1), two equivalent Mg(3), and three equivalent Mg(2) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Mg(3)Li5Mg7 cuboctahedra, edges with two equivalent Mg(2)Li6Mg6 cuboctahedra, edges with three equivalent Li(1)Li7Mg5 cuboctahedra, edges with three equivalent Mg(3)Li5Mg7 cuboctahedra, edges with four equivalent Mg(1)Li5Mg7 cuboctahedra, edges with six equivalent Li(2)Li7Mg5 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with three equivalent Li(1)Li7Mg5 cuboctahedra, faces with three equivalent Li(2)Li7Mg5 cuboctahedra, faces with three equivalent Mg(3)Li5Mg7 cuboctahedra, faces with four equivalent Mg(1)Li5Mg7 cuboctahedra, and faces with five equivalent Mg(2)Li6Mg6 cuboctahedra. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), two equivalent Mg(1), two equivalent Mg(2), and three equivalent Mg(3) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(2)Li7Mg5 cuboctahedra, corners with six equivalent Mg(1)Li5Mg7 cuboctahedra, corners with six equivalent Mg(2)Li6Mg6 cuboctahedra, edges with two equivalent Mg(3)Li5Mg7 cuboctahedra, edges with three equivalent Li(2)Li7Mg5 cuboctahedra, edges with three equivalent Mg(2)Li6Mg6 cuboctahedra, edges with four equivalent Li(3)Li6Mg6 cuboctahedra, edges with six equivalent Li(1)Li7Mg5 cuboctahedra, faces with two equivalent Mg(1)Li5Mg7 cuboctahedra, faces with three equivalent Li(1)Li7Mg5 cuboctahedra, faces with three equivalent Li(2)Li7Mg5 cuboctahedra, faces with three equivalent Mg(2)Li6Mg6 cuboctahedra, faces with four equivalent Li(3)Li6Mg6 cuboctahedra, and faces with five equivalent Mg(3)Li5Mg7 cuboctahedra. In the second Mg site, Mg(2) is bonded to one Li(1), two equivalent Li(2), three equivalent Li(3), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent Li(2)Li7Mg5 cuboctahedra, corners with six equivalent Mg(1)Li5Mg7 cuboctahedra, corners with six equivalent Mg(2)Li6Mg6 cuboctahedra, edges with two equivalent Li(3)Li6Mg6 cuboctahedra, edges with three equivalent Li(2)Li7Mg5 cuboctahedra, edges with three equivalent Mg(1)Li5Mg7 cuboctahedra, edges with four equivalent Li(1)Li7Mg5 cuboctahedra, edges with six equivalent Mg(3)Li5Mg7 cuboctahedra, faces with two equivalent Mg(2)Li6Mg6 cuboctahedra, faces with three equivalent Li(2)Li7Mg5 cuboctahedra, faces with three equivalent Mg(1)Li5Mg7 cuboctahedra, faces with three equivalent Mg(3)Li5Mg7 cuboctahedra, faces with four equivalent Li(1)Li7Mg5 cuboctahedra, and faces with five equivalent Li(3)Li6Mg6 cuboctahedra. In the third Mg site, Mg(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), two equivalent Mg(2), two equivalent Mg(3), and three equivalent Mg(1) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Mg(3)Li5Mg7 cuboctahedra, edges with two equivalent Mg(1)Li5Mg7 cuboctahedra, edges with three equivalent Li(3)Li6Mg6 cuboctahedra, edges with three equivalent Li(1)Li7Mg5 cuboctahedra, edges with four equivalent Li(2)Li7Mg5 cuboctahedra, edges with six equivalent Mg(2)Li6Mg6 cuboctahedra, faces with two equivalent Mg(3)Li5Mg7 cuboctahedra, faces with three equivalent Li(3)Li6Mg6 cuboctahedra, faces with three equivalent Li(1)Li7Mg5 cuboctahedra, faces with three equivalent Mg(2)Li6Mg6 cuboctahedra, faces with four equivalent Li(2)Li7Mg5 cuboctahedra, and faces with five equivalent Mg(1)Li5Mg7 cuboctahedra.
LiMg crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(1), two equivalent Li(3), three equivalent Li(2), one Mg(2), two equivalent Mg(1), and two equivalent Mg(3) atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Mg(3)Li5Mg7 cuboctahedra, edges with two equivalent Li(2)Li7Mg5 cuboctahedra, edges with three equivalent Li(3)Li6Mg6 cuboctahedra, edges with three equivalent Mg(3)Li5Mg7 cuboctahedra, edges with four equivalent Mg(2)Li6Mg6 cuboctahedra, edges with six equivalent Mg(1)Li5Mg7 cuboctahedra, faces with two equivalent Li(1)Li7Mg5 cuboctahedra, faces with three equivalent Li(3)Li6Mg6 cuboctahedra, faces with three equivalent Mg(1)Li5Mg7 cuboctahedra, faces with three equivalent Mg(3)Li5Mg7 cuboctahedra, faces with four equivalent Mg(2)Li6Mg6 cuboctahedra, and faces with five equivalent Li(2)Li7Mg5 cuboctahedra. Both Li(1)-Li(1) bond lengths are 3.15 Å. Both Li(1)-Li(3) bond lengths are 3.05 Å. There is one shorter (3.03 Å) and two longer (3.07 Å) Li(1)-Li(2) bond lengths. The Li(1)-Mg(2) bond length is 3.09 Å. Both Li(1)-Mg(1) bond lengths are 3.09 Å. Both Li(1)-Mg(3) bond lengths are 3.07 Å. In the second Li site, Li(2) is bonded to two equivalent Li(2), two equivalent Li(3), three equivalent Li(1), one Mg(3), two equivalent Mg(1), and two equivalent Mg(2) atoms to form distorted LiLi7Mg5 cuboctahedra that share corners with six equivalent Li(2)Li7Mg5 cuboctahedra, corners with six equivalent Mg(1)Li5Mg7 cuboctahedra, corners with six equivalent Mg(2)Li6Mg6 cuboctahedra, edges with two equivalent Li(1)Li7Mg5 cuboctahedra, edges with three equivalent Mg(1)Li5Mg7 cuboctahedra, edges with three equivalent Mg(2)Li6Mg6 cuboctahedra, edges with four equivalent Mg(3)Li5Mg7 cuboctahedra, edges with six equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Li(2)Li7Mg5 cuboctahedra, faces with three equivalent Li(3)Li6Mg6 cuboctahedra, faces with three equivalent Mg(1)Li5Mg7 cuboctahedra, faces with three equivalent Mg(2)Li6Mg6 cuboctahedra, faces with four equivalent Mg(3)Li5Mg7 cuboctahedra, and faces with five equivalent Li(1)Li7Mg5 cuboctahedra. Both Li(2)-Li(2) bond lengths are 3.15 Å. Both Li(2)-Li(3) bond lengths are 3.12 Å. The Li(2)-Mg(3) bond length is 3.13 Å. Both Li(2)-Mg(1) bond lengths are 3.02 Å. Both Li(2)-Mg(2) bond lengths are 3.03 Å. In the third Li site, Li(3) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), one Mg(1), two equivalent Mg(3), and three equivalent Mg(2) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Mg(3)Li5Mg7 cuboctahedra, edges with two equivalent Mg(2)Li6Mg6 cuboctahedra, edges with three equivalent Li(1)Li7Mg5 cuboctahedra, edges with three equivalent Mg(3)Li5Mg7 cuboctahedra, edges with four equivalent Mg(1)Li5Mg7 cuboctahedra, edges with six equivalent Li(2)Li7Mg5 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with three equivalent Li(1)Li7Mg5 cuboctahedra, faces with three equivalent Li(2)Li7Mg5 cuboctahedra, faces with three equivalent Mg(3)Li5Mg7 cuboctahedra, faces with four equivalent Mg(1)Li5Mg7 cuboctahedra, and faces with five equivalent Mg(2)Li6Mg6 cuboctahedra. Both Li(3)-Li(3) bond lengths are 3.15 Å. The Li(3)-Mg(1) bond length is 3.19 Å. Both Li(3)-Mg(3) bond lengths are 3.08 Å. There is one shorter (3.04 Å) and two longer (3.06 Å) Li(3)-Mg(2) bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), two equivalent Mg(1), two equivalent Mg(2), and three equivalent Mg(3) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(2)Li7Mg5 cuboctahedra, corners with six equivalent Mg(1)Li5Mg7 cuboctahedra, corners with six equivalent Mg(2)Li6Mg6 cuboctahedra, edges with two equivalent Mg(3)Li5Mg7 cuboctahedra, edges with three equivalent Li(2)Li7Mg5 cuboctahedra, edges with three equivalent Mg(2)Li6Mg6 cuboctahedra, edges with four equivalent Li(3)Li6Mg6 cuboctahedra, edges with six equivalent Li(1)Li7Mg5 cuboctahedra, faces with two equivalent Mg(1)Li5Mg7 cuboctahedra, faces with three equivalent Li(1)Li7Mg5 cuboctahedra, faces with three equivalent Li(2)Li7Mg5 cuboctahedra, faces with three equivalent Mg(2)Li6Mg6 cuboctahedra, faces with four equivalent Li(3)Li6Mg6 cuboctahedra, and faces with five equivalent Mg(3)Li5Mg7 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.15 Å. Both Mg(1)-Mg(2) bond lengths are 3.15 Å. There is one shorter (3.06 Å) and two longer (3.07 Å) Mg(1)-Mg(3) bond lengths. In the second Mg site, Mg(2) is bonded to one Li(1), two equivalent Li(2), three equivalent Li(3), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent Li(2)Li7Mg5 cuboctahedra, corners with six equivalent Mg(1)Li5Mg7 cuboctahedra, corners with six equivalent Mg(2)Li6Mg6 cuboctahedra, edges with two equivalent Li(3)Li6Mg6 cuboctahedra, edges with three equivalent Li(2)Li7Mg5 cuboctahedra, edges with three equivalent Mg(1)Li5Mg7 cuboctahedra, edges with four equivalent Li(1)Li7Mg5 cuboctahedra, edges with six equivalent Mg(3)Li5Mg7 cuboctahedra, faces with two equivalent Mg(2)Li6Mg6 cuboctahedra, faces with three equivalent Li(2)Li7Mg5 cuboctahedra, faces with three equivalent Mg(1)Li5Mg7 cuboctahedra, faces with three equivalent Mg(3)Li5Mg7 cuboctahedra, faces with four equivalent Li(1)Li7Mg5 cuboctahedra, and faces with five equivalent Li(3)Li6Mg6 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 3.15 Å. Both Mg(2)-Mg(3) bond lengths are 3.16 Å. In the third Mg site, Mg(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), two equivalent Mg(2), two equivalent Mg(3), and three equivalent Mg(1) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(1)Li7Mg5 cuboctahedra, corners with six equivalent Mg(3)Li5Mg7 cuboctahedra, edges with two equivalent Mg(1)Li5Mg7 cuboctahedra, edges with three equivalent Li(3)Li6Mg6 cuboctahedra, edges with three equivalent Li(1)Li7Mg5 cuboctahedra, edges with four equivalent Li(2)Li7Mg5 cuboctahedra, edges with six equivalent Mg(2)Li6Mg6 cuboctahedra, faces with two equivalent Mg(3)Li5Mg7 cuboctahedra, faces with three equivalent Li(3)Li6Mg6 cuboctahedra, faces with three equivalent Li(1)Li7Mg5 cuboctahedra, faces with three equivalent Mg(2)Li6Mg6 cuboctahedra, faces with four equivalent Li(2)Li7Mg5 cuboctahedra, and faces with five equivalent Mg(1)Li5Mg7 cuboctahedra. Both Mg(3)-Mg(3) bond lengths are 3.15 Å.