Materials Data on PAuS4 by Materials Project

Abstract

AuPS4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AuPS4 ribbon oriented in the (-1, 1, 1) direction. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four S2- atoms. All Au–S bond lengths are 2.38 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four S2- atoms. All Au–S bond lengths are 2.38 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.05 Å) and three longer (2.06 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Au3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Au3+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Au3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Au3+ and one P5+ atom.