Materials Data on K3Cu3P2 by Materials Project

Abstract

K3Cu3P2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to three equivalent K1+ and four equivalent P3- atoms to form distorted KK3P4 trigonal pyramids that share corners with three equivalent KK6P6 cuboctahedra, corners with three equivalent KK3P4 trigonal pyramids, edges with six equivalent KK3P4 trigonal pyramids, faces with three equivalent KK6P6 cuboctahedra, and faces with three equivalent KK3P4 trigonal pyramids. All K–K bond lengths are 3.63 Å. There are one shorter (3.28 Å) and three longer (3.32 Å) K–P bond lengths. In the second K1+ site, K1+ is bonded to six equivalent K1+ and six equivalent P3- atoms to form distorted KK6P6 cuboctahedra that share corners with six equivalent KK3P4 trigonal pyramids, faces with six equivalent KK6P6 cuboctahedra, and faces with six equivalent KK3P4 trigonal pyramids. All K–P bond lengths are 3.76 Å. Cu1+ is bonded in a linear geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.26 Å. P3- is bonded in a 7-coordinate geometry to seven K1+ and three equivalent Cu1+ atoms.