MgLi2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(1), six equivalent Li(2), and two equivalent Mg(1) atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with seven equivalent Li(2)Li8Mg4 cuboctahedra, edges with eleven equivalent Mg(1)Li6Mg6 cuboctahedra, faces with four equivalent Mg(1)Li6Mg6 cuboctahedra, faces with six equivalent Li(2)Li8Mg4 cuboctahedra, and faces with ten equivalent Li(1)Li10Mg2 cuboctahedra. In the second Li site, Li(2) is bonded to two equivalent Li(2), six equivalent Li(1), and four equivalent Mg(1) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Mg(1)Li6Mg6 cuboctahedra, edges with seven equivalent Li(1)Li10Mg2 cuboctahedra, edges with eight equivalent Li(2)Li8Mg4 cuboctahedra, faces with six equivalent Li(1)Li10Mg2 cuboctahedra, faces with six equivalent Li(2)Li8Mg4 cuboctahedra, and faces with eight equivalent Mg(1)Li6Mg6 cuboctahedra. Mg(1) is bonded to two equivalent Li(1), four equivalent Li(2), and six equivalent Mg(1) atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Li(2)Li8Mg4 cuboctahedra, edges with four equivalent Mg(1)Li6Mg6 cuboctahedra, edges with eleven equivalent Li(1)Li10Mg2 cuboctahedra, faces with four equivalent Li(1)Li10Mg2 cuboctahedra, faces with eight equivalent Li(2)Li8Mg4 cuboctahedra, and faces with eight equivalent Mg(1)Li6Mg6 cuboctahedra.
MgLi2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(1), six equivalent Li(2), and two equivalent Mg(1) atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with seven equivalent Li(2)Li8Mg4 cuboctahedra, edges with eleven equivalent Mg(1)Li6Mg6 cuboctahedra, faces with four equivalent Mg(1)Li6Mg6 cuboctahedra, faces with six equivalent Li(2)Li8Mg4 cuboctahedra, and faces with ten equivalent Li(1)Li10Mg2 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.08 Å) Li(1)-Li(1) bond lengths. There are two shorter (3.07 Å) and four longer (3.10 Å) Li(1)-Li(2) bond lengths. Both Li(1)-Mg(1) bond lengths are 3.07 Å. In the second Li site, Li(2) is bonded to two equivalent Li(2), six equivalent Li(1), and four equivalent Mg(1) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Mg(1)Li6Mg6 cuboctahedra, edges with seven equivalent Li(1)Li10Mg2 cuboctahedra, edges with eight equivalent Li(2)Li8Mg4 cuboctahedra, faces with six equivalent Li(1)Li10Mg2 cuboctahedra, faces with six equivalent Li(2)Li8Mg4 cuboctahedra, and faces with eight equivalent Mg(1)Li6Mg6 cuboctahedra. Both Li(2)-Li(2) bond lengths are 3.08 Å. There are two shorter (3.06 Å) and two longer (3.12 Å) Li(2)-Mg(1) bond lengths. Mg(1) is bonded to two equivalent Li(1), four equivalent Li(2), and six equivalent Mg(1) atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li6Mg6 cuboctahedra, edges with three equivalent Li(2)Li8Mg4 cuboctahedra, edges with four equivalent Mg(1)Li6Mg6 cuboctahedra, edges with eleven equivalent Li(1)Li10Mg2 cuboctahedra, faces with four equivalent Li(1)Li10Mg2 cuboctahedra, faces with eight equivalent Li(2)Li8Mg4 cuboctahedra, and faces with eight equivalent Mg(1)Li6Mg6 cuboctahedra. There are two shorter (3.08 Å) and four longer (3.12 Å) Mg(1)-Mg(1) bond lengths.