Materials Data on Y2Al3Fe by Materials Project

Abstract

Y2FeAl3 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, three equivalent Fe, and nine equivalent Al atoms. There are one shorter (3.31 Å) and three longer (3.35 Å) Y–Y bond lengths. All Y–Fe bond lengths are 3.22 Å. There are three shorter (3.16 Å) and six longer (3.21 Å) Y–Al bond lengths. Fe is bonded to six equivalent Y and six equivalent Al atoms to form FeY6Al6 cuboctahedra that share corners with six equivalent FeY6Al6 cuboctahedra, corners with twelve equivalent AlY6Al4Fe2 cuboctahedra, edges with six equivalent FeY6Al6 cuboctahedra, and faces with eighteen equivalent AlY6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.71 Å. Al is bonded to six equivalent Y, two equivalent Fe, and four equivalent Al atoms to form AlY6Al4Fe2 cuboctahedra that share corners with four equivalent FeY6Al6 cuboctahedra, corners with fourteen equivalent AlY6Al4Fe2 cuboctahedra, edges with six equivalent AlY6Al4Fe2 cuboctahedra, faces with six equivalent FeY6Al6 cuboctahedra, and faces with twelve equivalent AlY6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.