Materials Data on CsAg3S2 by Materials Project

Abstract

CsAg3S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.74 Å. There are three 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 (2.60 Å) and one longer (2.66 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.55 Å) and two longer (2.63 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There are one shorter (2.49 Å) and one longer (2.58 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and four Ag1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four Ag1+ atoms.