Materials Data on Y2AlFe3 by Materials Project

Y2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Y, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.13 Å) and three longer (3.23 Å) Y–Y bond lengths. There are six shorter (3.05 Å) and three longer (3.10 Å) Y–Fe bond lengths. All Y–Al bond lengths are 3.07 Å. Fe is bonded to six equivalent Y, four equivalent Fe, and two equivalent Al atoms to form FeY6Al2Fe4 cuboctahedra that share corners with four equivalent AlY6Fe6 cuboctahedra, corners with fourteen equivalent FeY6Al2Fe4 cuboctahedra, edges with six equivalent FeY6Al2Fe4 cuboctahedra, faces with six equivalent AlY6Fe6 cuboctahedra, and faces with twelve equivalent FeY6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.61 Å. Both Fe–Al bond lengths are 2.61 Å. Al is bonded to six equivalent Y and six equivalent Fe atoms to form AlY6Fe6 cuboctahedra that share corners with six equivalent AlY6Fe6 cuboctahedra, corners with twelve equivalent FeY6Al2Fe4 cuboctahedra, edges with six equivalent AlY6Fe6 cuboctahedra, and faces with eighteen equivalent FeY6Al2Fe4 cuboctahedra.