Materials Data on Cs2PAuS4 by Materials Project

Abstract

Cs2AuPS4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.93 Å. Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.32 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Cs1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Au1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.