Materials Data on K2Ag4S3 by Materials Project

Abstract

K2Ag4S3 crystallizes in the monoclinic C2/m 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 40–64°. There are a spread of K–S bond distances ranging from 3.35–3.39 Å. In the second 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 40–64°. There are a spread of K–S bond distances ranging from 3.17–3.41 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.57 Å) and one longer (2.63 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.49 Å) and one longer (2.71 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.55 Å) and two longer (2.73 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.52 Å) and two longer (2.75 Å) Ag–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three K1+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four K1+ and three Ag1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to five K1+ and three Ag1+ atoms.