Mg6ZrZn crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Zn(1) atoms to form distorted MgMg8Zr2Zn2 cuboctahedra that share corners with four equivalent Zr(1)Mg10Zn2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, edges with two equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, edges with two equivalent Zr(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(4)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Zn(1) atoms to form distorted MgMg8Zr2Zn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, edges with two equivalent Mg(4)Mg10Zr2 cuboctahedra, edges with two equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, edges with four equivalent Zr(1)Mg10Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zn(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, edges with four equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, edges with four equivalent Zr(1)Mg10Zn2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, and faces with four equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra. Zr(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zn(1) atoms to form distorted ZrMg10Zn2 cuboctahedra that share corners with six equivalent Zr(1)Mg10Zn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, edges with four equivalent Mg(4)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, and faces with four equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra. Zn(1) is bonded in a 10-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms.
Mg6ZrZn crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Zn(1) atoms to form distorted MgMg8Zr2Zn2 cuboctahedra that share corners with four equivalent Zr(1)Mg10Zn2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, edges with two equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, edges with two equivalent Zr(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(4)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra. There is one shorter (3.03 Å) and one longer (3.04 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.05 Å. Both Mg(1)-Mg(3) bond lengths are 3.16 Å. Both Mg(1)-Mg(4) bond lengths are 3.10 Å. There is one shorter (3.20 Å) and one longer (3.24 Å) Mg(1)-Zr(1) bond length. There is one shorter (3.09 Å) and one longer (3.36 Å) Mg(1)-Zn(1) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Zn(1) atoms to form distorted MgMg8Zr2Zn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, edges with two equivalent Mg(4)Mg10Zr2 cuboctahedra, edges with two equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, edges with four equivalent Zr(1)Mg10Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra. There is one shorter (2.99 Å) and one longer (3.08 Å) Mg(2)-Mg(2) bond length. There is one shorter (3.10 Å) and one longer (3.35 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.22 Å) and one longer (3.23 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-Zr(1) bond lengths are 3.10 Å. Both Mg(2)-Zn(1) bond lengths are 3.07 Å. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zn(1) atoms. Both Mg(3)-Mg(4) bond lengths are 3.04 Å. Both Mg(3)-Zn(1) bond lengths are 3.05 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, edges with four equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, edges with four equivalent Zr(1)Mg10Zn2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, and faces with four equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra. Both Mg(4)-Zr(1) bond lengths are 3.04 Å. Zr(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zn(1) atoms to form distorted ZrMg10Zn2 cuboctahedra that share corners with six equivalent Zr(1)Mg10Zn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, edges with four equivalent Mg(4)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Zr2 cuboctahedra, faces with two equivalent Zr(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Zn2 cuboctahedra, and faces with four equivalent Mg(2)Mg8Zr2Zn2 cuboctahedra. Both Zr(1)-Zn(1) bond lengths are 3.04 Å. Zn(1) is bonded in a 10-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Zr(1) atoms.