LiMg is beta-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Mg(1) atoms to form LiLi9Mg3 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(1)Li9Mg3 cuboctahedra, corners with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Li(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(2)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li6Mg6 cuboctahedra,  a faceface with one Li(3)Li6Mg6 cuboctahedra,  a faceface with one Mg(2)Li3Mg9 cuboctahedra, faces with six equivalent Li(1)Li9Mg3 cuboctahedra, faces with six equivalent Li(2)Li9Mg3 cuboctahedra, and faces with six equivalent Mg(1)Li6Mg6 cuboctahedra. In the second Li site, Li(2) is bonded to three equivalent Li(1), six equivalent Li(2), and three equivalent Mg(2) atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with six equivalent Li(2)Li9Mg3 cuboctahedra, corners with six equivalent Mg(3)Li3Mg9 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with six equivalent Li(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(2)Li9Mg3 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra,  a faceface with one Mg(3)Li3Mg9 cuboctahedra,  a faceface with one Mg(1)Li6Mg6 cuboctahedra, faces with six equivalent Li(1)Li9Mg3 cuboctahedra, faces with six equivalent Li(2)Li9Mg3 cuboctahedra, and faces with six equivalent Mg(2)Li3Mg9 cuboctahedra. In the third Li site, Li(3) is bonded to six equivalent Li(3), three equivalent Mg(1), and three equivalent Mg(3) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(1)Li9Mg3 cuboctahedra, corners with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Li(3)Li6Mg6 cuboctahedra, edges with six equivalent Mg(3)Li3Mg9 cuboctahedra, edges with six equivalent Mg(1)Li6Mg6 cuboctahedra,  a faceface with one Li(1)Li9Mg3 cuboctahedra,  a faceface with one Mg(2)Li3Mg9 cuboctahedra, faces with six equivalent Li(3)Li6Mg6 cuboctahedra, faces with six equivalent Mg(3)Li3Mg9 cuboctahedra, and faces with six equivalent Mg(1)Li6Mg6 cuboctahedra. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Li(1), three equivalent Li(3), and six equivalent Mg(1) atoms to form MgLi6Mg6 cuboctahedra that share corners with six equivalent Li(2)Li9Mg3 cuboctahedra, corners with six equivalent Mg(3)Li3Mg9 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with six equivalent Li(3)Li6Mg6 cuboctahedra, edges with six equivalent Li(1)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li6Mg6 cuboctahedra,  a faceface with one Li(2)Li9Mg3 cuboctahedra,  a faceface with one Mg(3)Li3Mg9 cuboctahedra, faces with six equivalent Li(3)Li6Mg6 cuboctahedra, faces with six equivalent Li(1)Li9Mg3 cuboctahedra, and faces with six equivalent Mg(1)Li6Mg6 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Li(2), three equivalent Mg(3), and six equivalent Mg(2) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(1)Li9Mg3 cuboctahedra, corners with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Li(2)Li9Mg3 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Mg(3)Li3Mg9 cuboctahedra,  a faceface with one Li(3)Li6Mg6 cuboctahedra,  a faceface with one Li(1)Li9Mg3 cuboctahedra, faces with six equivalent Li(2)Li9Mg3 cuboctahedra, faces with six equivalent Mg(2)Li3Mg9 cuboctahedra, and faces with six equivalent Mg(3)Li3Mg9 cuboctahedra. In the third Mg site, Mg(3) is bonded to three equivalent Li(3), three equivalent Mg(2), and six equivalent Mg(3) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent Li(2)Li9Mg3 cuboctahedra, corners with six equivalent Mg(3)Li3Mg9 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with six equivalent Li(3)Li6Mg6 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Mg(3)Li3Mg9 cuboctahedra,  a faceface with one Li(2)Li9Mg3 cuboctahedra,  a faceface with one Mg(1)Li6Mg6 cuboctahedra, faces with six equivalent Li(3)Li6Mg6 cuboctahedra, faces with six equivalent Mg(2)Li3Mg9 cuboctahedra, and faces with six equivalent Mg(3)Li3Mg9 cuboctahedra.
LiMg is beta-derived structured and crystallizes in the trigonal P3m1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent Li(2), six equivalent Li(1), and three equivalent Mg(1) atoms to form LiLi9Mg3 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(1)Li9Mg3 cuboctahedra, corners with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Li(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(2)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li6Mg6 cuboctahedra,  a faceface with one Li(3)Li6Mg6 cuboctahedra,  a faceface with one Mg(2)Li3Mg9 cuboctahedra, faces with six equivalent Li(1)Li9Mg3 cuboctahedra, faces with six equivalent Li(2)Li9Mg3 cuboctahedra, and faces with six equivalent Mg(1)Li6Mg6 cuboctahedra. All Li(1)-Li(2) bond lengths are 3.05 Å. All Li(1)-Li(1) bond lengths are 3.11 Å. All Li(1)-Mg(1) bond lengths are 3.16 Å. In the second Li site, Li(2) is bonded to three equivalent Li(1), six equivalent Li(2), and three equivalent Mg(2) atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with six equivalent Li(2)Li9Mg3 cuboctahedra, corners with six equivalent Mg(3)Li3Mg9 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with six equivalent Li(1)Li9Mg3 cuboctahedra, edges with six equivalent Li(2)Li9Mg3 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra,  a faceface with one Mg(3)Li3Mg9 cuboctahedra,  a faceface with one Mg(1)Li6Mg6 cuboctahedra, faces with six equivalent Li(1)Li9Mg3 cuboctahedra, faces with six equivalent Li(2)Li9Mg3 cuboctahedra, and faces with six equivalent Mg(2)Li3Mg9 cuboctahedra. All Li(2)-Li(2) bond lengths are 3.11 Å. All Li(2)-Mg(2) bond lengths are 3.09 Å. In the third Li site, Li(3) is bonded to six equivalent Li(3), three equivalent Mg(1), and three equivalent Mg(3) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(1)Li9Mg3 cuboctahedra, corners with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Li(3)Li6Mg6 cuboctahedra, edges with six equivalent Mg(3)Li3Mg9 cuboctahedra, edges with six equivalent Mg(1)Li6Mg6 cuboctahedra,  a faceface with one Li(1)Li9Mg3 cuboctahedra,  a faceface with one Mg(2)Li3Mg9 cuboctahedra, faces with six equivalent Li(3)Li6Mg6 cuboctahedra, faces with six equivalent Mg(3)Li3Mg9 cuboctahedra, and faces with six equivalent Mg(1)Li6Mg6 cuboctahedra. All Li(3)-Li(3) bond lengths are 3.11 Å. All Li(3)-Mg(1) bond lengths are 3.08 Å. All Li(3)-Mg(3) bond lengths are 3.06 Å. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to three equivalent Li(1), three equivalent Li(3), and six equivalent Mg(1) atoms to form MgLi6Mg6 cuboctahedra that share corners with six equivalent Li(2)Li9Mg3 cuboctahedra, corners with six equivalent Mg(3)Li3Mg9 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with six equivalent Li(3)Li6Mg6 cuboctahedra, edges with six equivalent Li(1)Li9Mg3 cuboctahedra, edges with six equivalent Mg(1)Li6Mg6 cuboctahedra,  a faceface with one Li(2)Li9Mg3 cuboctahedra,  a faceface with one Mg(3)Li3Mg9 cuboctahedra, faces with six equivalent Li(3)Li6Mg6 cuboctahedra, faces with six equivalent Li(1)Li9Mg3 cuboctahedra, and faces with six equivalent Mg(1)Li6Mg6 cuboctahedra. All Mg(1)-Mg(1) bond lengths are 3.11 Å. In the second Mg site, Mg(2) is bonded to three equivalent Li(2), three equivalent Mg(3), and six equivalent Mg(2) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(1)Li9Mg3 cuboctahedra, corners with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Li(2)Li9Mg3 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Mg(3)Li3Mg9 cuboctahedra,  a faceface with one Li(3)Li6Mg6 cuboctahedra,  a faceface with one Li(1)Li9Mg3 cuboctahedra, faces with six equivalent Li(2)Li9Mg3 cuboctahedra, faces with six equivalent Mg(2)Li3Mg9 cuboctahedra, and faces with six equivalent Mg(3)Li3Mg9 cuboctahedra. All Mg(2)-Mg(3) bond lengths are 3.17 Å. All Mg(2)-Mg(2) bond lengths are 3.11 Å. In the third Mg site, Mg(3) is bonded to three equivalent Li(3), three equivalent Mg(2), and six equivalent Mg(3) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent Li(2)Li9Mg3 cuboctahedra, corners with six equivalent Mg(3)Li3Mg9 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with six equivalent Li(3)Li6Mg6 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Mg(3)Li3Mg9 cuboctahedra,  a faceface with one Li(2)Li9Mg3 cuboctahedra,  a faceface with one Mg(1)Li6Mg6 cuboctahedra, faces with six equivalent Li(3)Li6Mg6 cuboctahedra, faces with six equivalent Mg(2)Li3Mg9 cuboctahedra, and faces with six equivalent Mg(3)Li3Mg9 cuboctahedra. All Mg(3)-Mg(3) bond lengths are 3.11 Å.