Materials Data on CeCu2Si by Materials Project

Abstract

CeCu2Si crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to ten Cu and four equivalent Si atoms. There are a spread of Ce–Cu bond distances ranging from 3.12–3.25 Å. All Ce–Si bond lengths are 3.06 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Ce, two equivalent Cu, and one Si atom. Both Cu–Cu bond lengths are 2.42 Å. The Cu–Si bond length is 2.38 Å. In the second Cu site, Cu is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing CuCe4Cu4Si4 cuboctahedra. All Cu–Cu bond lengths are 2.85 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Cu–Si bond lengths. Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Cu atoms.