Materials Data on K3(CuS)4 by Materials Project

Abstract

K3(CuS)4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of K–S bond distances ranging from 3.24–3.34 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are four shorter (3.17 Å) and two longer (3.23 Å) K–S bond lengths. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.33–3.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five K1+ and three Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four K1+ and four Cu+1.25+ atoms.