Materials Data on K4Au6S5 by Materials Project

Abstract

K4Au6S5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to four equivalent Au1+ and five S2- atoms. There are two shorter (3.51 Å) and two longer (3.61 Å) K–Au bond lengths. There are a spread of K–S bond distances ranging from 3.23–3.81 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.49 Å. Au1+ is bonded in a 4-coordinate geometry to two equivalent K1+ and two S2- atoms. There are one shorter (2.33 Å) and one longer (2.36 Å) Au–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and two equivalent Au1+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+ and three equivalent Au1+ atoms to form face-sharing SK3Au3 octahedra.