LiMg crystallizes in the orthorhombic Amm2 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(2), four equivalent Li(3), two equivalent Mg(1), and two equivalent Mg(2) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent Li(2)Li4Mg8 cuboctahedra, corners with six equivalent Li(1)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Li(2)Li4Mg8 cuboctahedra, edges with three equivalent Mg(1)Li6Mg6 cuboctahedra, edges with four equivalent Li(3)Li6Mg6 cuboctahedra, edges with eight equivalent Mg(3)Li4Mg8 cuboctahedra, faces with two equivalent Li(2)Li4Mg8 cuboctahedra, faces with two equivalent Mg(3)Li4Mg8 cuboctahedra, faces with two equivalent Mg(1)Li6Mg6 cuboctahedra, faces with four equivalent Li(3)Li6Mg6 cuboctahedra, faces with four equivalent Li(1)Li8Mg4 cuboctahedra, and faces with six equivalent Mg(2)Li8Mg4 cuboctahedra. In the second Li site, Li(2) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent Li(2)Li4Mg8 cuboctahedra, corners with six equivalent Li(1)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Li(1)Li8Mg4 cuboctahedra, edges with three equivalent Mg(1)Li6Mg6 cuboctahedra, edges with four equivalent Mg(2)Li8Mg4 cuboctahedra, edges with eight equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Li(1)Li8Mg4 cuboctahedra, faces with two equivalent Mg(1)Li6Mg6 cuboctahedra, faces with four equivalent Li(2)Li4Mg8 cuboctahedra, faces with four equivalent Mg(2)Li8Mg4 cuboctahedra, and faces with six equivalent Mg(3)Li4Mg8 cuboctahedra. In the third Li site, Li(3) is bonded to two equivalent Li(3), four equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Mg(3)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li8Mg4 cuboctahedra, edges with three equivalent Mg(3)Li4Mg8 cuboctahedra, edges with three equivalent Mg(2)Li8Mg4 cuboctahedra, edges with four equivalent Li(1)Li8Mg4 cuboctahedra, edges with eight equivalent Li(2)Li4Mg8 cuboctahedra, faces with two equivalent Li(2)Li4Mg8 cuboctahedra, faces with two equivalent Mg(3)Li4Mg8 cuboctahedra, faces with two equivalent Mg(2)Li8Mg4 cuboctahedra, faces with four equivalent Li(3)Li6Mg6 cuboctahedra, faces with four equivalent Li(1)Li8Mg4 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 two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), two equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent Li(2)Li4Mg8 cuboctahedra, corners with six equivalent Li(1)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Li(2)Li4Mg8 cuboctahedra, edges with three equivalent Li(1)Li8Mg4 cuboctahedra, edges with four equivalent Mg(3)Li4Mg8 cuboctahedra, edges with eight equivalent Mg(2)Li8Mg4 cuboctahedra, faces with two equivalent Li(2)Li4Mg8 cuboctahedra, faces with two equivalent Li(1)Li8Mg4 cuboctahedra, faces with two equivalent Mg(2)Li8Mg4 cuboctahedra, faces with four equivalent Mg(3)Li4Mg8 cuboctahedra, faces with four equivalent Mg(1)Li6Mg6 cuboctahedra, and faces with six equivalent Li(3)Li6Mg6 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Li(1), two equivalent Li(3), four equivalent Li(2), two equivalent Mg(2), and two equivalent Mg(3) atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Mg(3)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(3)Li6Mg6 cuboctahedra, edges with three equivalent Mg(3)Li4Mg8 cuboctahedra, edges with four equivalent Li(2)Li4Mg8 cuboctahedra, edges with eight equivalent Mg(1)Li6Mg6 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Mg(3)Li4Mg8 cuboctahedra, faces with two equivalent Mg(1)Li6Mg6 cuboctahedra, faces with four equivalent Li(2)Li4Mg8 cuboctahedra, faces with four equivalent Mg(2)Li8Mg4 cuboctahedra, and faces with six equivalent Li(1)Li8Mg4 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Li(2), two equivalent Li(3), two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Mg(3)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(3)Li6Mg6 cuboctahedra, edges with three equivalent Mg(2)Li8Mg4 cuboctahedra, edges with four equivalent Mg(1)Li6Mg6 cuboctahedra, edges with eight equivalent Li(1)Li8Mg4 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Li(1)Li8Mg4 cuboctahedra, faces with two equivalent Mg(2)Li8Mg4 cuboctahedra, faces with four equivalent Mg(3)Li4Mg8 cuboctahedra, faces with four equivalent Mg(1)Li6Mg6 cuboctahedra, and faces with six equivalent Li(2)Li4Mg8 cuboctahedra.
LiMg crystallizes in the orthorhombic Amm2 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(2), four equivalent Li(3), two equivalent Mg(1), and two equivalent Mg(2) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent Li(2)Li4Mg8 cuboctahedra, corners with six equivalent Li(1)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Li(2)Li4Mg8 cuboctahedra, edges with three equivalent Mg(1)Li6Mg6 cuboctahedra, edges with four equivalent Li(3)Li6Mg6 cuboctahedra, edges with eight equivalent Mg(3)Li4Mg8 cuboctahedra, faces with two equivalent Li(2)Li4Mg8 cuboctahedra, faces with two equivalent Mg(3)Li4Mg8 cuboctahedra, faces with two equivalent Mg(1)Li6Mg6 cuboctahedra, faces with four equivalent Li(3)Li6Mg6 cuboctahedra, faces with four equivalent Li(1)Li8Mg4 cuboctahedra, and faces with six equivalent Mg(2)Li8Mg4 cuboctahedra. Both Li(1)-Li(1) bond lengths are 3.15 Å. Both Li(1)-Li(2) bond lengths are 3.07 Å. All Li(1)-Li(3) bond lengths are 3.10 Å. Both Li(1)-Mg(1) bond lengths are 3.08 Å. Both Li(1)-Mg(2) bond lengths are 3.08 Å. In the second Li site, Li(2) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Mg(1), two equivalent Mg(3), and four equivalent Mg(2) atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent Li(2)Li4Mg8 cuboctahedra, corners with six equivalent Li(1)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Li(1)Li8Mg4 cuboctahedra, edges with three equivalent Mg(1)Li6Mg6 cuboctahedra, edges with four equivalent Mg(2)Li8Mg4 cuboctahedra, edges with eight equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Li(1)Li8Mg4 cuboctahedra, faces with two equivalent Mg(1)Li6Mg6 cuboctahedra, faces with four equivalent Li(2)Li4Mg8 cuboctahedra, faces with four equivalent Mg(2)Li8Mg4 cuboctahedra, and faces with six equivalent Mg(3)Li4Mg8 cuboctahedra. Both Li(2)-Li(2) bond lengths are 3.15 Å. Both Li(2)-Mg(1) bond lengths are 3.11 Å. Both Li(2)-Mg(3) bond lengths are 3.11 Å. All Li(2)-Mg(2) bond lengths are 3.10 Å. In the third Li site, Li(3) is bonded to two equivalent Li(3), four equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), and two equivalent Mg(3) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Mg(3)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li8Mg4 cuboctahedra, edges with three equivalent Mg(3)Li4Mg8 cuboctahedra, edges with three equivalent Mg(2)Li8Mg4 cuboctahedra, edges with four equivalent Li(1)Li8Mg4 cuboctahedra, edges with eight equivalent Li(2)Li4Mg8 cuboctahedra, faces with two equivalent Li(2)Li4Mg8 cuboctahedra, faces with two equivalent Mg(3)Li4Mg8 cuboctahedra, faces with two equivalent Mg(2)Li8Mg4 cuboctahedra, faces with four equivalent Li(3)Li6Mg6 cuboctahedra, faces with four equivalent Li(1)Li8Mg4 cuboctahedra, and faces with six equivalent Mg(1)Li6Mg6 cuboctahedra. Both Li(3)-Li(3) bond lengths are 3.15 Å. Both Li(3)-Mg(1) bond lengths are 3.09 Å. Both Li(3)-Mg(2) bond lengths are 3.06 Å. Both Li(3)-Mg(3) bond lengths are 3.08 Å. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), two equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent Li(2)Li4Mg8 cuboctahedra, corners with six equivalent Li(1)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Li(2)Li4Mg8 cuboctahedra, edges with three equivalent Li(1)Li8Mg4 cuboctahedra, edges with four equivalent Mg(3)Li4Mg8 cuboctahedra, edges with eight equivalent Mg(2)Li8Mg4 cuboctahedra, faces with two equivalent Li(2)Li4Mg8 cuboctahedra, faces with two equivalent Li(1)Li8Mg4 cuboctahedra, faces with two equivalent Mg(2)Li8Mg4 cuboctahedra, faces with four equivalent Mg(3)Li4Mg8 cuboctahedra, faces with four equivalent Mg(1)Li6Mg6 cuboctahedra, and faces with six equivalent Li(3)Li6Mg6 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.15 Å. All Mg(1)-Mg(3) bond lengths are 3.10 Å. In the second Mg site, Mg(2) is bonded to two equivalent Li(1), two equivalent Li(3), four equivalent Li(2), two equivalent Mg(2), and two equivalent Mg(3) atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Mg(3)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(3)Li6Mg6 cuboctahedra, edges with three equivalent Mg(3)Li4Mg8 cuboctahedra, edges with four equivalent Li(2)Li4Mg8 cuboctahedra, edges with eight equivalent Mg(1)Li6Mg6 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Mg(3)Li4Mg8 cuboctahedra, faces with two equivalent Mg(1)Li6Mg6 cuboctahedra, faces with four equivalent Li(2)Li4Mg8 cuboctahedra, faces with four equivalent Mg(2)Li8Mg4 cuboctahedra, and faces with six equivalent Li(1)Li8Mg4 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 3.15 Å. Both Mg(2)-Mg(3) bond lengths are 3.12 Å. In the third Mg site, Mg(3) is bonded to two equivalent Li(2), two equivalent Li(3), two equivalent Mg(2), two equivalent Mg(3), and four equivalent Mg(1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Mg(3)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(3)Li6Mg6 cuboctahedra, edges with three equivalent Mg(2)Li8Mg4 cuboctahedra, edges with four equivalent Mg(1)Li6Mg6 cuboctahedra, edges with eight equivalent Li(1)Li8Mg4 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Li(1)Li8Mg4 cuboctahedra, faces with two equivalent Mg(2)Li8Mg4 cuboctahedra, faces with four equivalent Mg(3)Li4Mg8 cuboctahedra, faces with four equivalent Mg(1)Li6Mg6 cuboctahedra, and faces with six equivalent Li(2)Li4Mg8 cuboctahedra. Both Mg(3)-Mg(3) bond lengths are 3.15 Å.