Materials Data on Ag3AsS3 by Materials Project

Abstract

Ag3AsS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.46 Å) and one longer (2.52 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–2.71 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one As3+ and two equivalent S2- atoms. The Ag–As bond length is 2.56 Å. There are one shorter (2.47 Å) and one longer (2.96 Å) Ag–S bond lengths. As3+ is bonded in a distorted T-shaped geometry to one Ag1+ and two equivalent S2- atoms. There are one shorter (2.29 Å) and one longer (2.40 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one S2- atom. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one S2- atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent As3+ atoms.