Materials Data on Cu2SeS3 by Materials Project

Abstract

Cu2SeS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.35 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.36 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Se–S bond distances ranging from 2.22–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cu1+ and one Se4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Se4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one Se4+ atom.