LiMg2 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(1), two equivalent Li(2), one Mg(3), two equivalent Mg(1), two equivalent Mg(4), and three equivalent Mg(2) atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent Li(1)Li4Mg8 cuboctahedra, corners with six equivalent Li(2)Li4Mg8 cuboctahedra, corners with six equivalent Mg(4)Li4Mg8 cuboctahedra, edges with two equivalent Mg(2)Li5Mg7 cuboctahedra, edges with three equivalent Li(2)Li4Mg8 cuboctahedra, edges with three equivalent Mg(4)Li4Mg8 cuboctahedra, edges with four equivalent Mg(3)Li4Mg8 cuboctahedra, edges with six equivalent Mg(1)Li3Mg9 cuboctahedra, faces with two equivalent Li(1)Li4Mg8 cuboctahedra, faces with three equivalent Li(2)Li4Mg8 cuboctahedra, faces with three equivalent Mg(1)Li3Mg9 cuboctahedra, faces with three equivalent Mg(4)Li4Mg8 cuboctahedra, faces with four equivalent Mg(3)Li4Mg8 cuboctahedra, and faces with five equivalent Mg(2)Li5Mg7 cuboctahedra. In the second Li site, Li(2) is bonded to two equivalent Li(1), two equivalent Li(2), one Mg(1), two equivalent Mg(2), two equivalent Mg(4), and three equivalent Mg(3) atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent Li(1)Li4Mg8 cuboctahedra, corners with six equivalent Li(2)Li4Mg8 cuboctahedra, corners with six equivalent Mg(4)Li4Mg8 cuboctahedra, edges with two equivalent Mg(3)Li4Mg8 cuboctahedra, edges with three equivalent Li(1)Li4Mg8 cuboctahedra, edges with three equivalent Mg(4)Li4Mg8 cuboctahedra, edges with four equivalent Mg(1)Li3Mg9 cuboctahedra, edges with six equivalent Mg(2)Li5Mg7 cuboctahedra, faces with two equivalent Li(2)Li4Mg8 cuboctahedra, faces with three equivalent Li(1)Li4Mg8 cuboctahedra, faces with three equivalent Mg(4)Li4Mg8 cuboctahedra, faces with three equivalent Mg(2)Li5Mg7 cuboctahedra, faces with four equivalent Mg(1)Li3Mg9 cuboctahedra, and faces with five equivalent Mg(3)Li4Mg8 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and three equivalent Mg(4) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent Mg(1)Li3Mg9 cuboctahedra, corners with six equivalent Mg(3)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li5Mg7 cuboctahedra, edges with two equivalent Mg(4)Li4Mg8 cuboctahedra, edges with three equivalent Mg(3)Li4Mg8 cuboctahedra, edges with three equivalent Mg(2)Li5Mg7 cuboctahedra, edges with four equivalent Li(2)Li4Mg8 cuboctahedra, edges with six equivalent Li(1)Li4Mg8 cuboctahedra, faces with two equivalent Mg(1)Li3Mg9 cuboctahedra, faces with three equivalent Li(1)Li4Mg8 cuboctahedra, faces with three equivalent Mg(3)Li4Mg8 cuboctahedra, faces with three equivalent Mg(2)Li5Mg7 cuboctahedra, faces with four equivalent Li(2)Li4Mg8 cuboctahedra, and faces with five equivalent Mg(4)Li4Mg8 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Li(2), three equivalent Li(1), one Mg(4), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Mg(1)Li3Mg9 cuboctahedra, corners with six equivalent Mg(3)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li5Mg7 cuboctahedra, edges with two equivalent Li(1)Li4Mg8 cuboctahedra, edges with three equivalent Mg(1)Li3Mg9 cuboctahedra, edges with three equivalent Mg(3)Li4Mg8 cuboctahedra, edges with four equivalent Mg(4)Li4Mg8 cuboctahedra, edges with six equivalent Li(2)Li4Mg8 cuboctahedra, faces with two equivalent Mg(2)Li5Mg7 cuboctahedra, faces with three equivalent Li(2)Li4Mg8 cuboctahedra, faces with three equivalent Mg(1)Li3Mg9 cuboctahedra, faces with three equivalent Mg(3)Li4Mg8 cuboctahedra, faces with four equivalent Mg(4)Li4Mg8 cuboctahedra, and faces with five equivalent Li(1)Li4Mg8 cuboctahedra. In the third Mg site, Mg(3) is bonded to one Li(1), three equivalent Li(2), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent Mg(1)Li3Mg9 cuboctahedra, corners with six equivalent Mg(3)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li5Mg7 cuboctahedra, edges with two equivalent Li(2)Li4Mg8 cuboctahedra, edges with three equivalent Mg(1)Li3Mg9 cuboctahedra, edges with three equivalent Mg(2)Li5Mg7 cuboctahedra, edges with four equivalent Li(1)Li4Mg8 cuboctahedra, edges with six equivalent Mg(4)Li4Mg8 cuboctahedra, faces with two equivalent Mg(3)Li4Mg8 cuboctahedra, faces with three equivalent Mg(1)Li3Mg9 cuboctahedra, faces with three equivalent Mg(4)Li4Mg8 cuboctahedra, faces with three equivalent Mg(2)Li5Mg7 cuboctahedra, faces with four equivalent Li(1)Li4Mg8 cuboctahedra, and faces with five equivalent Li(2)Li4Mg8 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Li(1), two equivalent Li(2), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), and three equivalent Mg(1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent Li(1)Li4Mg8 cuboctahedra, corners with six equivalent Li(2)Li4Mg8 cuboctahedra, corners with six equivalent Mg(4)Li4Mg8 cuboctahedra, edges with two equivalent Mg(1)Li3Mg9 cuboctahedra, edges with three equivalent Li(1)Li4Mg8 cuboctahedra, edges with three equivalent Li(2)Li4Mg8 cuboctahedra, edges with four equivalent Mg(2)Li5Mg7 cuboctahedra, edges with six equivalent Mg(3)Li4Mg8 cuboctahedra, faces with two equivalent Mg(4)Li4Mg8 cuboctahedra, faces with three equivalent Li(1)Li4Mg8 cuboctahedra, faces with three equivalent Li(2)Li4Mg8 cuboctahedra, faces with three equivalent Mg(3)Li4Mg8 cuboctahedra, faces with four equivalent Mg(2)Li5Mg7 cuboctahedra, and faces with five equivalent Mg(1)Li3Mg9 cuboctahedra.
LiMg2 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(1), two equivalent Li(2), one Mg(3), two equivalent Mg(1), two equivalent Mg(4), and three equivalent Mg(2) atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent Li(1)Li4Mg8 cuboctahedra, corners with six equivalent Li(2)Li4Mg8 cuboctahedra, corners with six equivalent Mg(4)Li4Mg8 cuboctahedra, edges with two equivalent Mg(2)Li5Mg7 cuboctahedra, edges with three equivalent Li(2)Li4Mg8 cuboctahedra, edges with three equivalent Mg(4)Li4Mg8 cuboctahedra, edges with four equivalent Mg(3)Li4Mg8 cuboctahedra, edges with six equivalent Mg(1)Li3Mg9 cuboctahedra, faces with two equivalent Li(1)Li4Mg8 cuboctahedra, faces with three equivalent Li(2)Li4Mg8 cuboctahedra, faces with three equivalent Mg(1)Li3Mg9 cuboctahedra, faces with three equivalent Mg(4)Li4Mg8 cuboctahedra, faces with four equivalent Mg(3)Li4Mg8 cuboctahedra, and faces with five equivalent Mg(2)Li5Mg7 cuboctahedra. Both Li(1)-Li(1) bond lengths are 3.18 Å. Both Li(1)-Li(2) bond lengths are 3.10 Å. The Li(1)-Mg(3) bond length is 3.09 Å. Both Li(1)-Mg(1) bond lengths are 3.07 Å. Both Li(1)-Mg(4) bond lengths are 3.12 Å. There are two shorter (3.09 Å) and one longer (3.14 Å) Li(1)-Mg(2) bond length. In the second Li site, Li(2) is bonded to two equivalent Li(1), two equivalent Li(2), one Mg(1), two equivalent Mg(2), two equivalent Mg(4), and three equivalent Mg(3) atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent Li(1)Li4Mg8 cuboctahedra, corners with six equivalent Li(2)Li4Mg8 cuboctahedra, corners with six equivalent Mg(4)Li4Mg8 cuboctahedra, edges with two equivalent Mg(3)Li4Mg8 cuboctahedra, edges with three equivalent Li(1)Li4Mg8 cuboctahedra, edges with three equivalent Mg(4)Li4Mg8 cuboctahedra, edges with four equivalent Mg(1)Li3Mg9 cuboctahedra, edges with six equivalent Mg(2)Li5Mg7 cuboctahedra, faces with two equivalent Li(2)Li4Mg8 cuboctahedra, faces with three equivalent Li(1)Li4Mg8 cuboctahedra, faces with three equivalent Mg(4)Li4Mg8 cuboctahedra, faces with three equivalent Mg(2)Li5Mg7 cuboctahedra, faces with four equivalent Mg(1)Li3Mg9 cuboctahedra, and faces with five equivalent Mg(3)Li4Mg8 cuboctahedra. Both Li(2)-Li(2) bond lengths are 3.18 Å. The Li(2)-Mg(1) bond length is 3.15 Å. Both Li(2)-Mg(2) bond lengths are 3.08 Å. Both Li(2)-Mg(4) bond lengths are 3.09 Å. There are two shorter (3.07 Å) and one longer (3.16 Å) Li(2)-Mg(3) bond length. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and three equivalent Mg(4) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent Mg(1)Li3Mg9 cuboctahedra, corners with six equivalent Mg(3)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li5Mg7 cuboctahedra, edges with two equivalent Mg(4)Li4Mg8 cuboctahedra, edges with three equivalent Mg(3)Li4Mg8 cuboctahedra, edges with three equivalent Mg(2)Li5Mg7 cuboctahedra, edges with four equivalent Li(2)Li4Mg8 cuboctahedra, edges with six equivalent Li(1)Li4Mg8 cuboctahedra, faces with two equivalent Mg(1)Li3Mg9 cuboctahedra, faces with three equivalent Li(1)Li4Mg8 cuboctahedra, faces with three equivalent Mg(3)Li4Mg8 cuboctahedra, faces with three equivalent Mg(2)Li5Mg7 cuboctahedra, faces with four equivalent Li(2)Li4Mg8 cuboctahedra, and faces with five equivalent Mg(4)Li4Mg8 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.18 Å. Both Mg(1)-Mg(2) bond lengths are 3.11 Å. Both Mg(1)-Mg(3) bond lengths are 3.12 Å. There are two shorter (3.10 Å) and one longer (3.13 Å) Mg(1)-Mg(4) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Li(2), three equivalent Li(1), one Mg(4), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form distorted MgLi5Mg7 cuboctahedra that share corners with six equivalent Mg(1)Li3Mg9 cuboctahedra, corners with six equivalent Mg(3)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li5Mg7 cuboctahedra, edges with two equivalent Li(1)Li4Mg8 cuboctahedra, edges with three equivalent Mg(1)Li3Mg9 cuboctahedra, edges with three equivalent Mg(3)Li4Mg8 cuboctahedra, edges with four equivalent Mg(4)Li4Mg8 cuboctahedra, edges with six equivalent Li(2)Li4Mg8 cuboctahedra, faces with two equivalent Mg(2)Li5Mg7 cuboctahedra, faces with three equivalent Li(2)Li4Mg8 cuboctahedra, faces with three equivalent Mg(1)Li3Mg9 cuboctahedra, faces with three equivalent Mg(3)Li4Mg8 cuboctahedra, faces with four equivalent Mg(4)Li4Mg8 cuboctahedra, and faces with five equivalent Li(1)Li4Mg8 cuboctahedra. The Mg(2)-Mg(4) bond length is 3.15 Å. Both Mg(2)-Mg(2) bond lengths are 3.18 Å. Both Mg(2)-Mg(3) bond lengths are 3.08 Å. In the third Mg site, Mg(3) is bonded to one Li(1), three equivalent Li(2), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent Mg(1)Li3Mg9 cuboctahedra, corners with six equivalent Mg(3)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li5Mg7 cuboctahedra, edges with two equivalent Li(2)Li4Mg8 cuboctahedra, edges with three equivalent Mg(1)Li3Mg9 cuboctahedra, edges with three equivalent Mg(2)Li5Mg7 cuboctahedra, edges with four equivalent Li(1)Li4Mg8 cuboctahedra, edges with six equivalent Mg(4)Li4Mg8 cuboctahedra, faces with two equivalent Mg(3)Li4Mg8 cuboctahedra, faces with three equivalent Mg(1)Li3Mg9 cuboctahedra, faces with three equivalent Mg(4)Li4Mg8 cuboctahedra, faces with three equivalent Mg(2)Li5Mg7 cuboctahedra, faces with four equivalent Li(1)Li4Mg8 cuboctahedra, and faces with five equivalent Li(2)Li4Mg8 cuboctahedra. Both Mg(3)-Mg(3) bond lengths are 3.18 Å. Both Mg(3)-Mg(4) bond lengths are 3.12 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Li(1), two equivalent Li(2), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), and three equivalent Mg(1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent Li(1)Li4Mg8 cuboctahedra, corners with six equivalent Li(2)Li4Mg8 cuboctahedra, corners with six equivalent Mg(4)Li4Mg8 cuboctahedra, edges with two equivalent Mg(1)Li3Mg9 cuboctahedra, edges with three equivalent Li(1)Li4Mg8 cuboctahedra, edges with three equivalent Li(2)Li4Mg8 cuboctahedra, edges with four equivalent Mg(2)Li5Mg7 cuboctahedra, edges with six equivalent Mg(3)Li4Mg8 cuboctahedra, faces with two equivalent Mg(4)Li4Mg8 cuboctahedra, faces with three equivalent Li(1)Li4Mg8 cuboctahedra, faces with three equivalent Li(2)Li4Mg8 cuboctahedra, faces with three equivalent Mg(3)Li4Mg8 cuboctahedra, faces with four equivalent Mg(2)Li5Mg7 cuboctahedra, and faces with five equivalent Mg(1)Li3Mg9 cuboctahedra. Both Mg(4)-Mg(4) bond lengths are 3.18 Å.