Materials Data on Cu8SiS6 by Materials Project

Abstract

Cu8SiS6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with six equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.32–2.42 Å. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–3.06 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two equivalent SiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, a cornercorner with one CuS4 trigonal pyramid, and an edgeedge with one CuS4 trigonal pyramid. There are a spread of Cu–S bond distances ranging from 2.31–2.59 Å. In the fifth 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 2.30–2.37 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with four equivalent CuS4 trigonal pyramids. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu1+ atoms. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Cu1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Cu1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cu1+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms.