Materials Data on Cu3P by Materials Project

Abstract

Cu3P crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+ and four equivalent P3- atoms. The Cu–Cu bond length is 2.54 Å. There are a spread of Cu–P bond distances ranging from 2.36–2.95 Å. In the second Cu1+ site, Cu1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form face-sharing CuCu6P6 cuboctahedra. All Cu–P bond lengths are 2.85 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.43 Å. P3- is bonded in a 12-coordinate geometry to twelve Cu1+ atoms.