Materials Data on Cu7S4 by Materials Project

Abstract

Cu7S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.35 Å. In the second Cu+1.14+ site, Cu+1.14+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.31 Å) Cu–S bond lengths. In the third Cu+1.14+ site, Cu+1.14+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.52 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.34 Å. In the fifth Cu+1.14+ site, Cu+1.14+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.14+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Cu+1.14+ atoms.