Materials Data on As2S3 by Materials Project

Abstract

As2S3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2S3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.31 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.30 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two As3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As3+ atoms.