LiMg2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to four equivalent Li(1), two equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent Li(1)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with seven equivalent Mg(1)Li6Mg6 cuboctahedra, edges with eleven equivalent Mg(2)Li2Mg10 cuboctahedra, faces with four equivalent Mg(2)Li2Mg10 cuboctahedra, faces with six equivalent Mg(1)Li6Mg6 cuboctahedra, and faces with ten equivalent Li(1)Li4Mg8 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent Li(1), two equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent Li(1)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Mg(2)Li2Mg10 cuboctahedra, edges with seven equivalent Li(1)Li4Mg8 cuboctahedra, edges with eight equivalent Mg(1)Li6Mg6 cuboctahedra, faces with six equivalent Li(1)Li4Mg8 cuboctahedra, faces with six equivalent Mg(1)Li6Mg6 cuboctahedra, and faces with eight equivalent Mg(2)Li2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Li(1), four equivalent Mg(1), and six equivalent Mg(2) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Li(1)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Mg(1)Li6Mg6 cuboctahedra, edges with four equivalent Mg(2)Li2Mg10 cuboctahedra, edges with eleven equivalent Li(1)Li4Mg8 cuboctahedra, faces with four equivalent Li(1)Li4Mg8 cuboctahedra, faces with eight equivalent Mg(2)Li2Mg10 cuboctahedra, and faces with eight equivalent Mg(1)Li6Mg6 cuboctahedra.
LiMg2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to four equivalent Li(1), two equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent Li(1)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with seven equivalent Mg(1)Li6Mg6 cuboctahedra, edges with eleven equivalent Mg(2)Li2Mg10 cuboctahedra, faces with four equivalent Mg(2)Li2Mg10 cuboctahedra, faces with six equivalent Mg(1)Li6Mg6 cuboctahedra, and faces with ten equivalent Li(1)Li4Mg8 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.14 Å) Li(1)-Li(1) bond lengths. Both Li(1)-Mg(2) bond lengths are 3.10 Å. There are two shorter (3.05 Å) and four longer (3.07 Å) Li(1)-Mg(1) bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to six equivalent Li(1), two equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent Li(1)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Mg(2)Li2Mg10 cuboctahedra, edges with seven equivalent Li(1)Li4Mg8 cuboctahedra, edges with eight equivalent Mg(1)Li6Mg6 cuboctahedra, faces with six equivalent Li(1)Li4Mg8 cuboctahedra, faces with six equivalent Mg(1)Li6Mg6 cuboctahedra, and faces with eight equivalent Mg(2)Li2Mg10 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.14 Å. There are two shorter (3.12 Å) and two longer (3.22 Å) Mg(1)-Mg(2) bond lengths. In the second Mg site, Mg(2) is bonded to two equivalent Li(1), four equivalent Mg(1), and six equivalent Mg(2) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Li(1)Li4Mg8 cuboctahedra, corners with six equivalent Mg(2)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Mg(1)Li6Mg6 cuboctahedra, edges with four equivalent Mg(2)Li2Mg10 cuboctahedra, edges with eleven equivalent Li(1)Li4Mg8 cuboctahedra, faces with four equivalent Li(1)Li4Mg8 cuboctahedra, faces with eight equivalent Mg(2)Li2Mg10 cuboctahedra, and faces with eight equivalent Mg(1)Li6Mg6 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.14 Å) Mg(2)-Mg(2) bond lengths.