Materials Data on As2S3 by Materials Project

Abstract

As2S3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two As2S3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.30 Å. In the second 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 2.28–2.30 Å. In the third 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 2.28–2.30 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.30 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like 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. In the fourth S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two As3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two As3+ atoms.