MgLi2 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), four equivalent Li(4), 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(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(3)Li6Mg6 cuboctahedra, edges with three equivalent Li(2)Li8Mg4 cuboctahedra, edges with four equivalent Li(4)Li8Mg4 cuboctahedra, edges with eight equivalent Mg(2)Li8Mg4 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Li(2)Li8Mg4 cuboctahedra, faces with two equivalent Mg(2)Li8Mg4 cuboctahedra, faces with four equivalent Li(1)Li10Mg2 cuboctahedra, faces with four equivalent Li(4)Li8Mg4 cuboctahedra, and faces with six equivalent Mg(1)Li8Mg4 cuboctahedra. In the second Li site, Li(2) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), two equivalent Li(4), and four equivalent Mg(2) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(1)Li10Mg2 cuboctahedra, edges with three equivalent Li(3)Li6Mg6 cuboctahedra, edges with four equivalent Mg(2)Li8Mg4 cuboctahedra, edges with eight equivalent Mg(1)Li8Mg4 cuboctahedra, faces with two equivalent Li(1)Li10Mg2 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Mg(1)Li8Mg4 cuboctahedra, faces with four equivalent Li(2)Li8Mg4 cuboctahedra, faces with four equivalent Mg(2)Li8Mg4 cuboctahedra, and faces with six equivalent Li(4)Li8Mg4 cuboctahedra. In the third Li site, Li(3) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), two equivalent Mg(2), and four equivalent Mg(1) atoms to form LiLi6Mg6 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(1)Li10Mg2 cuboctahedra, edges with three equivalent Li(2)Li8Mg4 cuboctahedra, edges with four equivalent Mg(1)Li8Mg4 cuboctahedra, edges with eight equivalent Li(4)Li8Mg4 cuboctahedra, faces with two equivalent Li(1)Li10Mg2 cuboctahedra, faces with two equivalent Li(2)Li8Mg4 cuboctahedra, faces with two equivalent Li(4)Li8Mg4 cuboctahedra, faces with four equivalent Li(3)Li6Mg6 cuboctahedra, faces with four equivalent Mg(1)Li8Mg4 cuboctahedra, and faces with six equivalent Mg(2)Li8Mg4 cuboctahedra. In the fourth Li site, Li(4) is bonded to two equivalent Li(2), two equivalent Li(4), four equivalent Li(1), two equivalent Mg(1), and two equivalent Mg(2) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent Li(4)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li8Mg4 cuboctahedra, corners with six equivalent Mg(2)Li8Mg4 cuboctahedra, edges with three equivalent Mg(1)Li8Mg4 cuboctahedra, edges with three equivalent Mg(2)Li8Mg4 cuboctahedra, edges with four equivalent Li(1)Li10Mg2 cuboctahedra, edges with eight equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Mg(1)Li8Mg4 cuboctahedra, faces with two equivalent Mg(2)Li8Mg4 cuboctahedra, faces with four equivalent Li(1)Li10Mg2 cuboctahedra, faces with four equivalent Li(4)Li8Mg4 cuboctahedra, and faces with six equivalent Li(2)Li8Mg4 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Li(4), four equivalent Li(3), two equivalent Mg(1), and two equivalent Mg(2) atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent Li(4)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li8Mg4 cuboctahedra, corners with six equivalent Mg(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(4)Li8Mg4 cuboctahedra, edges with three equivalent Mg(2)Li8Mg4 cuboctahedra, edges with four equivalent Li(3)Li6Mg6 cuboctahedra, edges with eight equivalent Li(2)Li8Mg4 cuboctahedra, faces with two equivalent Li(2)Li8Mg4 cuboctahedra, faces with two equivalent Li(4)Li8Mg4 cuboctahedra, faces with two equivalent Mg(2)Li8Mg4 cuboctahedra, faces with four equivalent Li(3)Li6Mg6 cuboctahedra, faces with four equivalent Mg(1)Li8Mg4 cuboctahedra, and faces with six equivalent Li(1)Li10Mg2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Li(3), two equivalent Li(4), four equivalent Li(2), two equivalent Mg(1), and two equivalent Mg(2) atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent Li(4)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li8Mg4 cuboctahedra, corners with six equivalent Mg(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(4)Li8Mg4 cuboctahedra, edges with three equivalent Mg(1)Li8Mg4 cuboctahedra, edges with four equivalent Li(2)Li8Mg4 cuboctahedra, edges with eight equivalent Li(1)Li10Mg2 cuboctahedra, faces with two equivalent Li(1)Li10Mg2 cuboctahedra, faces with two equivalent Li(4)Li8Mg4 cuboctahedra, faces with two equivalent Mg(1)Li8Mg4 cuboctahedra, faces with four equivalent Li(2)Li8Mg4 cuboctahedra, faces with four equivalent Mg(2)Li8Mg4 cuboctahedra, and faces with six equivalent Li(3)Li6Mg6 cuboctahedra.
MgLi2 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), four equivalent Li(4), 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(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(3)Li6Mg6 cuboctahedra, edges with three equivalent Li(2)Li8Mg4 cuboctahedra, edges with four equivalent Li(4)Li8Mg4 cuboctahedra, edges with eight equivalent Mg(2)Li8Mg4 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Li(2)Li8Mg4 cuboctahedra, faces with two equivalent Mg(2)Li8Mg4 cuboctahedra, faces with four equivalent Li(1)Li10Mg2 cuboctahedra, faces with four equivalent Li(4)Li8Mg4 cuboctahedra, and faces with six equivalent Mg(1)Li8Mg4 cuboctahedra. Both Li(1)-Li(1) bond lengths are 3.07 Å. Both Li(1)-Li(2) bond lengths are 3.08 Å. Both Li(1)-Li(3) bond lengths are 3.06 Å. All Li(1)-Li(4) bond lengths are 3.11 Å. Both Li(1)-Mg(1) 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 Li(3), two equivalent Li(4), and four equivalent Mg(2) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(1)Li10Mg2 cuboctahedra, edges with three equivalent Li(3)Li6Mg6 cuboctahedra, edges with four equivalent Mg(2)Li8Mg4 cuboctahedra, edges with eight equivalent Mg(1)Li8Mg4 cuboctahedra, faces with two equivalent Li(1)Li10Mg2 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Mg(1)Li8Mg4 cuboctahedra, faces with four equivalent Li(2)Li8Mg4 cuboctahedra, faces with four equivalent Mg(2)Li8Mg4 cuboctahedra, and faces with six equivalent Li(4)Li8Mg4 cuboctahedra. Both Li(2)-Li(2) bond lengths are 3.07 Å. Both Li(2)-Li(3) bond lengths are 3.03 Å. Both Li(2)-Li(4) bond lengths are 3.10 Å. All Li(2)-Mg(2) bond lengths are 3.08 Å. In the third Li site, Li(3) is bonded to two equivalent Li(1), two equivalent Li(2), two equivalent Li(3), two equivalent Mg(2), and four equivalent Mg(1) atoms to form LiLi6Mg6 cuboctahedra that share corners with six equivalent Li(1)Li10Mg2 cuboctahedra, corners with six equivalent Li(3)Li6Mg6 cuboctahedra, corners with six equivalent Li(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(1)Li10Mg2 cuboctahedra, edges with three equivalent Li(2)Li8Mg4 cuboctahedra, edges with four equivalent Mg(1)Li8Mg4 cuboctahedra, edges with eight equivalent Li(4)Li8Mg4 cuboctahedra, faces with two equivalent Li(1)Li10Mg2 cuboctahedra, faces with two equivalent Li(2)Li8Mg4 cuboctahedra, faces with two equivalent Li(4)Li8Mg4 cuboctahedra, faces with four equivalent Li(3)Li6Mg6 cuboctahedra, faces with four equivalent Mg(1)Li8Mg4 cuboctahedra, and faces with six equivalent Mg(2)Li8Mg4 cuboctahedra. Both Li(3)-Li(3) bond lengths are 3.07 Å. Both Li(3)-Mg(2) bond lengths are 3.12 Å. All Li(3)-Mg(1) bond lengths are 3.11 Å. In the fourth Li site, Li(4) is bonded to two equivalent Li(2), two equivalent Li(4), four equivalent Li(1), two equivalent Mg(1), and two equivalent Mg(2) atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent Li(4)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li8Mg4 cuboctahedra, corners with six equivalent Mg(2)Li8Mg4 cuboctahedra, edges with three equivalent Mg(1)Li8Mg4 cuboctahedra, edges with three equivalent Mg(2)Li8Mg4 cuboctahedra, edges with four equivalent Li(1)Li10Mg2 cuboctahedra, edges with eight equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Li(3)Li6Mg6 cuboctahedra, faces with two equivalent Mg(1)Li8Mg4 cuboctahedra, faces with two equivalent Mg(2)Li8Mg4 cuboctahedra, faces with four equivalent Li(1)Li10Mg2 cuboctahedra, faces with four equivalent Li(4)Li8Mg4 cuboctahedra, and faces with six equivalent Li(2)Li8Mg4 cuboctahedra. Both Li(4)-Li(4) bond lengths are 3.07 Å. Both Li(4)-Mg(1) bond lengths are 3.05 Å. Both Li(4)-Mg(2) bond lengths are 3.00 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Li(4), four equivalent Li(3), two equivalent Mg(1), and two equivalent Mg(2) atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent Li(4)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li8Mg4 cuboctahedra, corners with six equivalent Mg(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(4)Li8Mg4 cuboctahedra, edges with three equivalent Mg(2)Li8Mg4 cuboctahedra, edges with four equivalent Li(3)Li6Mg6 cuboctahedra, edges with eight equivalent Li(2)Li8Mg4 cuboctahedra, faces with two equivalent Li(2)Li8Mg4 cuboctahedra, faces with two equivalent Li(4)Li8Mg4 cuboctahedra, faces with two equivalent Mg(2)Li8Mg4 cuboctahedra, faces with four equivalent Li(3)Li6Mg6 cuboctahedra, faces with four equivalent Mg(1)Li8Mg4 cuboctahedra, and faces with six equivalent Li(1)Li10Mg2 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.07 Å. Both Mg(1)-Mg(2) bond lengths are 3.12 Å. In the second Mg site, Mg(2) is bonded to two equivalent Li(3), two equivalent Li(4), four equivalent Li(2), two equivalent Mg(1), and two equivalent Mg(2) atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent Li(4)Li8Mg4 cuboctahedra, corners with six equivalent Mg(1)Li8Mg4 cuboctahedra, corners with six equivalent Mg(2)Li8Mg4 cuboctahedra, edges with three equivalent Li(4)Li8Mg4 cuboctahedra, edges with three equivalent Mg(1)Li8Mg4 cuboctahedra, edges with four equivalent Li(2)Li8Mg4 cuboctahedra, edges with eight equivalent Li(1)Li10Mg2 cuboctahedra, faces with two equivalent Li(1)Li10Mg2 cuboctahedra, faces with two equivalent Li(4)Li8Mg4 cuboctahedra, faces with two equivalent Mg(1)Li8Mg4 cuboctahedra, faces with four equivalent Li(2)Li8Mg4 cuboctahedra, faces with four equivalent Mg(2)Li8Mg4 cuboctahedra, and faces with six equivalent Li(3)Li6Mg6 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 3.07 Å.