Materials Data on YAlFe by Materials Project

Abstract

AlFeY crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Al atoms. There are two shorter (3.03 Å) and four longer (3.22 Å) Y–Fe bond lengths. There are four shorter (3.13 Å) and two longer (3.18 Å) Y–Al bond lengths. Fe is bonded to six equivalent Y, two equivalent Fe, and four equivalent Al atoms to form FeY6Al4Fe2 cuboctahedra that share corners with eight equivalent AlY6Al2Fe4 cuboctahedra, corners with ten equivalent FeY6Al4Fe2 cuboctahedra, edges with six equivalent FeY6Al4Fe2 cuboctahedra, faces with six equivalent FeY6Al4Fe2 cuboctahedra, and faces with twelve equivalent AlY6Al2Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.67 Å. All Fe–Al bond lengths are 2.67 Å. Al is bonded to six equivalent Y, four equivalent Fe, and two equivalent Al atoms to form AlY6Al2Fe4 cuboctahedra that share corners with eight equivalent FeY6Al4Fe2 cuboctahedra, corners with ten equivalent AlY6Al2Fe4 cuboctahedra, edges with six equivalent AlY6Al2Fe4 cuboctahedra, faces with six equivalent AlY6Al2Fe4 cuboctahedra, and faces with twelve equivalent FeY6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.75 Å.