Mg6ZrFe 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 Fe(1) atoms to form distorted MgMg8Zr2Fe2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with two equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with four equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, and faces with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, and faces with six equivalent Fe(1)Mg10Zr2 cuboctahedra. In the third Mg site, Mg(3) 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 Fe(1) atoms to form distorted MgMg8Zr2Fe2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with four equivalent Fe(1)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Zr2 cuboctahedra, corners with six equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, and faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra. Zr(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms. Fe(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form distorted FeMg10Zr2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Zr2 cuboctahedra.
Mg6ZrFe 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 Fe(1) atoms to form distorted MgMg8Zr2Fe2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with two equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with four equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, and faces with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra. There is one shorter (2.97 Å) and one longer (3.17 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.08 Å) and one longer (3.28 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 2.98 Å. Both Mg(1)-Mg(4) bond lengths are 3.10 Å. There is one shorter (3.02 Å) and one longer (3.35 Å) Mg(1)-Zr(1) bond length. Both Mg(1)-Fe(1) bond lengths are 3.13 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, and faces with six equivalent Fe(1)Mg10Zr2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.02 Å. All Mg(2)-Mg(3) bond lengths are 3.06 Å. Both Mg(2)-Zr(1) bond lengths are 3.08 Å. In the third Mg site, Mg(3) 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 Fe(1) atoms to form distorted MgMg8Zr2Fe2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with four equivalent Fe(1)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra. There is one shorter (3.00 Å) and one longer (3.14 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.18 Å) and one longer (3.19 Å) Mg(3)-Mg(4) bond length. Both Mg(3)-Zr(1) bond lengths are 3.11 Å. There is one shorter (2.97 Å) and one longer (3.40 Å) Mg(3)-Fe(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Zr2 cuboctahedra, corners with six equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, and faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra. Both Mg(4)-Fe(1) bond lengths are 3.08 Å. Zr(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms. Both Zr(1)-Fe(1) bond lengths are 2.78 Å. Fe(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form distorted FeMg10Zr2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Zr2 cuboctahedra.