LiMg2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to six equivalent Li(1), two equivalent Mg(2), and four equivalent Mg(1) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent Li(1)Li6Mg6 cuboctahedra, corners with six equivalent Mg(2)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Li4Mg8 cuboctahedra, edges with three equivalent Mg(1)Li4Mg8 cuboctahedra, edges with four equivalent Li(1)Li6Mg6 cuboctahedra, edges with eleven equivalent Mg(2)Li2Mg10 cuboctahedra, faces with four equivalent Mg(2)Li2Mg10 cuboctahedra, faces with eight equivalent Li(1)Li6Mg6 cuboctahedra, and faces with eight equivalent Mg(1)Li4Mg8 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Li(1), two equivalent Mg(1), and six equivalent Mg(2) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent Li(1)Li6Mg6 cuboctahedra, corners with six equivalent Mg(2)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Li4Mg8 cuboctahedra, edges with three equivalent Li(1)Li6Mg6 cuboctahedra, edges with seven equivalent Mg(2)Li2Mg10 cuboctahedra, edges with eight equivalent Mg(1)Li4Mg8 cuboctahedra, faces with six equivalent Mg(2)Li2Mg10 cuboctahedra, faces with six equivalent Mg(1)Li4Mg8 cuboctahedra, and faces with eight equivalent Li(1)Li6Mg6 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Li(1), four equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Li(1)Li6Mg6 cuboctahedra, corners with six equivalent Mg(2)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Li4Mg8 cuboctahedra, edges with seven equivalent Mg(1)Li4Mg8 cuboctahedra, edges with eleven equivalent Li(1)Li6Mg6 cuboctahedra, faces with four equivalent Li(1)Li6Mg6 cuboctahedra, faces with six equivalent Mg(1)Li4Mg8 cuboctahedra, and faces with ten equivalent Mg(2)Li2Mg10 cuboctahedra.
LiMg2 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to six equivalent Li(1), two equivalent Mg(2), and four equivalent Mg(1) atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent Li(1)Li6Mg6 cuboctahedra, corners with six equivalent Mg(2)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Li4Mg8 cuboctahedra, edges with three equivalent Mg(1)Li4Mg8 cuboctahedra, edges with four equivalent Li(1)Li6Mg6 cuboctahedra, edges with eleven equivalent Mg(2)Li2Mg10 cuboctahedra, faces with four equivalent Mg(2)Li2Mg10 cuboctahedra, faces with eight equivalent Li(1)Li6Mg6 cuboctahedra, and faces with eight equivalent Mg(1)Li4Mg8 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.15 Å) Li(1)-Li(1) bond lengths. Both Li(1)-Mg(2) bond lengths are 3.08 Å. There are two shorter (3.09 Å) and two longer (3.10 Å) Li(1)-Mg(1) bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Li(1), two equivalent Mg(1), and six equivalent Mg(2) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent Li(1)Li6Mg6 cuboctahedra, corners with six equivalent Mg(2)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Li4Mg8 cuboctahedra, edges with three equivalent Li(1)Li6Mg6 cuboctahedra, edges with seven equivalent Mg(2)Li2Mg10 cuboctahedra, edges with eight equivalent Mg(1)Li4Mg8 cuboctahedra, faces with six equivalent Mg(2)Li2Mg10 cuboctahedra, faces with six equivalent Mg(1)Li4Mg8 cuboctahedra, and faces with eight equivalent Li(1)Li6Mg6 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.11 Å. There are four shorter (3.15 Å) and two longer (3.19 Å) Mg(1)-Mg(2) bond lengths. In the second Mg site, Mg(2) is bonded to two equivalent Li(1), four equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Li(1)Li6Mg6 cuboctahedra, corners with six equivalent Mg(2)Li2Mg10 cuboctahedra, corners with six equivalent Mg(1)Li4Mg8 cuboctahedra, edges with seven equivalent Mg(1)Li4Mg8 cuboctahedra, edges with eleven equivalent Li(1)Li6Mg6 cuboctahedra, faces with four equivalent Li(1)Li6Mg6 cuboctahedra, faces with six equivalent Mg(1)Li4Mg8 cuboctahedra, and faces with ten equivalent Mg(2)Li2Mg10 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.17 Å) Mg(2)-Mg(2) bond lengths.