Materials Data on Li2CuP by Materials Project

Abstract

Li2CuP is Sodium arsenide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+ and four equivalent P3- atoms. The Li–Li bond length is 2.33 Å. There are one shorter (2.53 Å) and three longer (2.58 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Li1+, three equivalent Cu1+, and four equivalent P3- atoms. All Li–Cu bond lengths are 2.58 Å. There are one shorter (2.53 Å) and three longer (2.61 Å) Li–P bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent Li1+ and three equivalent P3- atoms. All Cu–P bond lengths are 2.32 Å. P3- is bonded in a 11-coordinate geometry to eight Li1+ and three equivalent Cu1+ atoms.