Materials Data on CsAg2AsS3 by Materials Project

Abstract

CsAg2AsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.99 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–3.46 Å. In the second Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.59 Å) Ag–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four Ag1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ag1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two Ag1+, and one As3+ atom.