Materials Data on CeFeCu by Materials Project

Abstract

CeFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are four shorter (2.96 Å) and two longer (3.07 Å) Ce–Fe bond lengths. There are four shorter (3.02 Å) and two longer (3.15 Å) Ce–Cu bond lengths. Fe is bonded to six equivalent Ce, two equivalent Fe, and four equivalent Cu atoms to form FeCe6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuCe6Fe4Cu2 cuboctahedra, corners with ten equivalent FeCe6Fe2Cu4 cuboctahedra, edges with six equivalent FeCe6Fe2Cu4 cuboctahedra, faces with six equivalent FeCe6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuCe6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.61 Å. All Fe–Cu bond lengths are 2.61 Å. Cu is bonded to six equivalent Ce, four equivalent Fe, and two equivalent Cu atoms to form CuCe6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeCe6Fe2Cu4 cuboctahedra, corners with ten equivalent CuCe6Fe4Cu2 cuboctahedra, edges with six equivalent CuCe6Fe4Cu2 cuboctahedra, faces with six equivalent CuCe6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeCe6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.45 Å.