Materials Data on CsCu2AsS3 by Materials Project

Abstract

CsCu2AsS3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.01 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.26 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.42 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two Cu1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two Cu1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cs1+, two Cu1+, and one As3+ atom.