Mg6YFe crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Y(1), and two equivalent Fe(1) atoms. 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 Y(1) atoms to form distorted MgY2Mg10 cuboctahedra that share corners with four equivalent Y(1)Mg10Fe2 cuboctahedra, corners with six equivalent Mg(2)Y2Mg10 cuboctahedra, edges with two equivalent Y(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with eight equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Y(1)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, and faces with six equivalent Fe(1)Y2Mg10 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 Y(1), and two equivalent Fe(1) atoms to form distorted MgY2Mg8Fe2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with four equivalent Fe(1)Y2Mg10 cuboctahedra, corners with ten equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, edges with two equivalent Fe(1)Y2Mg10 cuboctahedra, edges with four equivalent Mg(2)Y2Mg10 cuboctahedra, edges with four equivalent Y(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Y(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Y2Mg10 cuboctahedra, and faces with four equivalent Mg(3)Y2Mg8Fe2 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)Y2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, edges with two equivalent Fe(1)Y2Mg10 cuboctahedra, edges with four equivalent Mg(2)Y2Mg10 cuboctahedra, edges with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Fe(1)Y2Mg10 cuboctahedra, faces with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, and faces with six equivalent Y(1)Mg10Fe2 cuboctahedra. Y(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted YMg10Fe2 cuboctahedra that share corners with four equivalent Mg(2)Y2Mg10 cuboctahedra, corners with six equivalent Y(1)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(2)Y2Mg10 cuboctahedra, edges with four equivalent Fe(1)Y2Mg10 cuboctahedra, edges with eight equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Y(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Y2Mg10 cuboctahedra, faces with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Fe2 cuboctahedra. Fe(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Y(1) atoms to form FeY2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Y2Mg10 cuboctahedra, corners with eight equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, edges with four equivalent Y(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Y(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Y2Mg10 cuboctahedra, faces with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, and faces with six equivalent Mg(2)Y2Mg10 cuboctahedra.
Mg6YFe crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Y(1), and two equivalent Fe(1) atoms. There is one shorter (3.02 Å) and one longer (3.31 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.14 Å) and one longer (3.36 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.02 Å. Both Mg(1)-Mg(4) bond lengths are 3.17 Å. There is one shorter (3.10 Å) and one longer (3.40 Å) Mg(1)-Y(1) bond length. Both Mg(1)-Fe(1) bond lengths are 3.09 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 Y(1) atoms to form distorted MgY2Mg10 cuboctahedra that share corners with four equivalent Y(1)Mg10Fe2 cuboctahedra, corners with six equivalent Mg(2)Y2Mg10 cuboctahedra, edges with two equivalent Y(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with eight equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Y(1)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, and faces with six equivalent Fe(1)Y2Mg10 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.10 Å. All Mg(2)-Mg(3) bond lengths are 3.11 Å. Both Mg(2)-Y(1) bond lengths are 3.17 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 Y(1), and two equivalent Fe(1) atoms to form distorted MgY2Mg8Fe2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with four equivalent Fe(1)Y2Mg10 cuboctahedra, corners with ten equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, edges with two equivalent Fe(1)Y2Mg10 cuboctahedra, edges with four equivalent Mg(2)Y2Mg10 cuboctahedra, edges with four equivalent Y(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Y(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Y2Mg10 cuboctahedra, and faces with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra. There is one shorter (3.11 Å) and one longer (3.22 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.23 Å) and one longer (3.28 Å) Mg(3)-Mg(4) bond length. Both Mg(3)-Y(1) bond lengths are 3.21 Å. There is one shorter (3.18 Å) and one longer (3.32 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)Y2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, edges with two equivalent Fe(1)Y2Mg10 cuboctahedra, edges with four equivalent Mg(2)Y2Mg10 cuboctahedra, edges with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Fe(1)Y2Mg10 cuboctahedra, faces with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, and faces with six equivalent Y(1)Mg10Fe2 cuboctahedra. Both Mg(4)-Fe(1) bond lengths are 3.16 Å. Y(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted YMg10Fe2 cuboctahedra that share corners with four equivalent Mg(2)Y2Mg10 cuboctahedra, corners with six equivalent Y(1)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(2)Y2Mg10 cuboctahedra, edges with four equivalent Fe(1)Y2Mg10 cuboctahedra, edges with eight equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, faces with two equivalent Mg(2)Y2Mg10 cuboctahedra, faces with two equivalent Y(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Y2Mg10 cuboctahedra, faces with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Fe2 cuboctahedra. Both Y(1)-Fe(1) bond lengths are 2.99 Å. Fe(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Y(1) atoms to form FeY2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Y2Mg10 cuboctahedra, corners with eight equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, edges with four equivalent Y(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Y(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Y2Mg10 cuboctahedra, faces with four equivalent Mg(3)Y2Mg8Fe2 cuboctahedra, and faces with six equivalent Mg(2)Y2Mg10 cuboctahedra.