Materials Data on K3Cu3As2 by Materials Project

Abstract

K3Cu3As2 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 four equivalent As3- atoms to form KAs4 trigonal pyramids that share corners with three equivalent KAs6 cuboctahedra, corners with six equivalent KAs4 trigonal pyramids, edges with three equivalent KAs4 trigonal pyramids, and faces with three equivalent KAs6 cuboctahedra. All K–As bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded to six equivalent As3- atoms to form distorted KAs6 cuboctahedra that share corners with six equivalent KAs4 trigonal pyramids, edges with six equivalent KAs6 cuboctahedra, and faces with six equivalent KAs4 trigonal pyramids. All K–As bond lengths are 3.79 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.37 Å. As3- is bonded in a 10-coordinate geometry to seven K1+ and three equivalent Cu1+ atoms.