Materials Data on Cu by Materials Project

Abstract

Cu crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Cu sheet oriented in the (0, 0, 1) direction. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form a mixture of corner, edge, and face-sharing CuCu12 cuboctahedra. There are nine shorter (2.54 Å) and three longer (2.55 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu atoms. All Cu–Cu bond lengths are 2.54 Å. In the third Cu site, Cu is bonded to twelve Cu atoms to form a mixture of corner, edge, and face-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. In the fourth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of corner, edge, and face-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å.