Materials Data on CeCu5Au by Materials Project

Abstract

CeCu5Au crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Au and fifteen Cu atoms. There are a spread of Ce–Au bond distances ranging from 3.22–3.38 Å. There are a spread of Ce–Cu bond distances ranging from 2.92–3.33 Å. Au is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms. There are a spread of Au–Cu bond distances ranging from 2.63–3.00 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, two equivalent Au, and seven Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuCe3Cu7Au2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.53 Å. In the second Cu site, Cu is bonded in a 1-coordinate geometry to three equivalent Ce, three equivalent Au, and four Cu atoms. There are one shorter (2.50 Å) and one longer (2.59 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded to three equivalent Ce, two equivalent Au, and seven Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuCe3Cu7Au2 cuboctahedra. The Cu–Cu bond length is 2.52 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, one Au, and five Cu atoms.