Materials Data on Ce2Al3Fe by Materials Project

Abstract

Ce2FeAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to three equivalent Fe and nine equivalent Al atoms. All Ce–Fe bond lengths are 3.24 Å. There are three shorter (3.20 Å) and six longer (3.23 Å) Ce–Al bond lengths. Fe is bonded to six equivalent Ce and six equivalent Al atoms to form FeCe6Al6 cuboctahedra that share corners with six equivalent FeCe6Al6 cuboctahedra, corners with twelve equivalent AlCe6Al4Fe2 cuboctahedra, edges with six equivalent FeCe6Al6 cuboctahedra, and faces with eighteen equivalent AlCe6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.74 Å. Al is bonded to six equivalent Ce, two equivalent Fe, and four equivalent Al atoms to form AlCe6Al4Fe2 cuboctahedra that share corners with four equivalent FeCe6Al6 cuboctahedra, corners with fourteen equivalent AlCe6Al4Fe2 cuboctahedra, edges with six equivalent AlCe6Al4Fe2 cuboctahedra, faces with six equivalent FeCe6Al6 cuboctahedra, and faces with twelve equivalent AlCe6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.76 Å.