Materials Data on K4ZnAs2 by Materials Project

Abstract

K4ZnAs2 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 in a trigonal non-coplanar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.47 Å. In the second K1+ site, K1+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing KAs4 tetrahedra. There are one shorter (3.34 Å) and three longer (3.50 Å) K–As bond lengths. Zn2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Zn–As bond lengths are 2.33 Å. As3- is bonded in a distorted body-centered cubic geometry to seven K1+ and one Zn2+ atom.