Materials Data on CeCu6 by Materials Project

Abstract

CeCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Ce–Cu bond distances ranging from 2.85–3.39 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Ce and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.17 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–3.16 Å. In the third Cu site, Cu is bonded to three equivalent Ce and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.52 Å. In the fourth Cu site, Cu is bonded to three equivalent Ce and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.57 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–3.03 Å. In the sixth Cu site, Cu is bonded to three equivalent Ce and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuCe3Cu9 cuboctahedra.