Materials Data on K6ZnS4 by Materials Project

Abstract

K6ZnS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are three shorter (3.15 Å) and one longer (3.20 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.39 Å. Zn2+ is bonded in a tetrahedral geometry to four S2- atoms. All Zn–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Zn2+ atom.