Materials Data on CeCu5Ag by Materials Project

Abstract

CeAgCu5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to four equivalent Ag and fifteen Cu atoms. There are a spread of Ce–Ag bond distances ranging from 3.22–3.39 Å. There are a spread of Ce–Cu bond distances ranging from 2.92–3.31 Å. Ag is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms. There are a spread of Ag–Cu bond distances ranging from 2.63–3.02 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, two equivalent Ag, and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Ag2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.60 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, three equivalent Ag, and five Cu atoms. There are two shorter (2.50 Å) and one longer (3.06 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, one Ag, and six Cu atoms. There are two shorter (2.46 Å) and two longer (2.53 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to three equivalent Ce, two equivalent Ag, and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Ag2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.54 Å) Cu–Cu bond lengths.