Materials Data on K3AsS4 by Materials Project

Abstract

K3AsS4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.60 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.58 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.88 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five K1+ and one As5+ atom to form edge-sharing SK5As octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one As5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom.