Materials Data on CeAlCo4 by Materials Project

Abstract

CeCo4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to fourteen Co and four equivalent Al atoms. There are a spread of Ce–Co bond distances ranging from 2.62–3.19 Å. All Ce–Al bond lengths are 3.21 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to three equivalent Ce, six Co, and two equivalent Al atoms. There are four shorter (2.43 Å) and two longer (2.68 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.60 Å. In the second Co site, Co is bonded to four equivalent Ce, six Co, and two equivalent Al atoms to form distorted CoCe4Al2Co6 cuboctahedra that share corners with four equivalent AlCe4Co8 cuboctahedra, corners with twelve equivalent CoCe4Al2Co6 cuboctahedra, edges with four equivalent AlCe4Co8 cuboctahedra, edges with six equivalent CoCe4Al2Co6 cuboctahedra, faces with four equivalent AlCe4Co8 cuboctahedra, and faces with six equivalent CoCe4Al2Co6 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. Both Co–Al bond lengths are 2.46 Å. Al is bonded to four equivalent Ce and eight Co atoms to form distorted AlCe4Co8 cuboctahedra that share corners with eight equivalent CoCe4Al2Co6 cuboctahedra, corners with eight equivalent AlCe4Co8 cuboctahedra, edges with two equivalent AlCe4Co8 cuboctahedra, edges with eight equivalent CoCe4Al2Co6 cuboctahedra, faces with two equivalent AlCe4Co8 cuboctahedra, and faces with eight equivalent CoCe4Al2Co6 cuboctahedra.