LiMg6Sn crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sn(1) atoms to form LiMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Li2Mg10 cuboctahedra, corners with six equivalent Li(1)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Sn(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with eight equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, faces with two equivalent Li(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Sn(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, faces with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Sn2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Sn(1) atoms to form distorted MgLi2Mg8Sn2 cuboctahedra that share corners with four equivalent Li(1)Mg10Sn2 cuboctahedra, corners with four equivalent Sn(1)Li2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Li(1)Mg10Sn2 cuboctahedra, edges with two equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Sn(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Li(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, and faces with eight equivalent Mg(2)Li2Mg8Sn2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Sn(1) atoms to form distorted MgLi2Mg8Sn2 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg10 cuboctahedra, corners with four equivalent Mg(3)Mg10Sn2 cuboctahedra, corners with ten equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg10 cuboctahedra, edges with two equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Mg(3)Mg10Sn2 cuboctahedra, edges with four equivalent Li(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with four equivalent Sn(1)Li2Mg10 cuboctahedra, faces with two equivalent Li(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, and faces with eight equivalent Mg(1)Li2Mg8Sn2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sn(1) atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg10 cuboctahedra, corners with six equivalent Mg(3)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with four equivalent Sn(1)Li2Mg10 cuboctahedra, edges with eight equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, faces with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, and faces with six equivalent Li(1)Mg10Sn2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Li(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent Mg(3)Mg10Sn2 cuboctahedra, corners with six equivalent Mg(4)Li2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Mg(3)Mg10Sn2 cuboctahedra, edges with four equivalent Li(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with eight equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, faces with two equivalent Li(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, faces with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, and faces with six equivalent Sn(1)Li2Mg10 cuboctahedra. Sn(1) is bonded to two equivalent Li(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form SnLi2Mg10 cuboctahedra that share corners with four equivalent Li(1)Mg10Sn2 cuboctahedra, corners with six equivalent Sn(1)Li2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Li(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Sn2 cuboctahedra, edges with eight equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, faces with two equivalent Li(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, faces with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, and faces with six equivalent Mg(4)Li2Mg10 cuboctahedra.
LiMg6Sn crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sn(1) atoms to form LiMg10Sn2 cuboctahedra that share corners with four equivalent Sn(1)Li2Mg10 cuboctahedra, corners with six equivalent Li(1)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Sn(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with eight equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, faces with two equivalent Li(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Sn(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, faces with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Sn2 cuboctahedra. Both Li(1)-Mg(4) bond lengths are 3.15 Å. There are two shorter (3.20 Å) and two longer (3.21 Å) Li(1)-Mg(1) bond lengths. All Li(1)-Mg(2) bond lengths are 3.13 Å. Both Li(1)-Sn(1) bond lengths are 3.16 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Sn(1) atoms to form distorted MgLi2Mg8Sn2 cuboctahedra that share corners with four equivalent Li(1)Mg10Sn2 cuboctahedra, corners with four equivalent Sn(1)Li2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Li(1)Mg10Sn2 cuboctahedra, edges with two equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Sn(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Li(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, and faces with eight equivalent Mg(2)Li2Mg8Sn2 cuboctahedra. There is one shorter (3.15 Å) and one longer (3.17 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.16 Å. Both Mg(1)-Mg(3) bond lengths are 3.14 Å. Both Mg(1)-Mg(4) bond lengths are 3.14 Å. There is one shorter (3.20 Å) and one longer (3.21 Å) Mg(1)-Sn(1) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Sn(1) atoms to form distorted MgLi2Mg8Sn2 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg10 cuboctahedra, corners with four equivalent Mg(3)Mg10Sn2 cuboctahedra, corners with ten equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg10 cuboctahedra, edges with two equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Mg(3)Mg10Sn2 cuboctahedra, edges with four equivalent Li(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with four equivalent Sn(1)Li2Mg10 cuboctahedra, faces with two equivalent Li(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, and faces with eight equivalent Mg(1)Li2Mg8Sn2 cuboctahedra. There is one shorter (3.09 Å) and one longer (3.22 Å) Mg(2)-Mg(2) bond length. There is one shorter (3.17 Å) and one longer (3.24 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.19 Å) and one longer (3.23 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-Sn(1) bond lengths are 3.16 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sn(1) atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg10 cuboctahedra, corners with six equivalent Mg(3)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with four equivalent Sn(1)Li2Mg10 cuboctahedra, edges with eight equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, faces with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, and faces with six equivalent Li(1)Mg10Sn2 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.16 Å. Both Mg(3)-Sn(1) bond lengths are 3.17 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Li(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent Mg(3)Mg10Sn2 cuboctahedra, corners with six equivalent Mg(4)Li2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Mg(3)Mg10Sn2 cuboctahedra, edges with four equivalent Li(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, edges with eight equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, faces with two equivalent Li(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, faces with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, and faces with six equivalent Sn(1)Li2Mg10 cuboctahedra. Sn(1) is bonded to two equivalent Li(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form SnLi2Mg10 cuboctahedra that share corners with four equivalent Li(1)Mg10Sn2 cuboctahedra, corners with six equivalent Sn(1)Li2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with two equivalent Li(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, edges with four equivalent Mg(3)Mg10Sn2 cuboctahedra, edges with eight equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, faces with two equivalent Li(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(3)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Sn2 cuboctahedra, faces with four equivalent Mg(2)Li2Mg8Sn2 cuboctahedra, and faces with six equivalent Mg(4)Li2Mg10 cuboctahedra.