Materials Data on Cu9S5 by Materials Project

Abstract

Cu9S5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to six equivalent S2- atoms to form CuS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent CuS6 octahedra. All Cu–S bond lengths are 2.79 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.51 Å) Cu–S bond lengths. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS6 octahedra, corners with twelve CuS4 tetrahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.26 Å) and three longer (2.41 Å) Cu–S bond lengths. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.41 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.11+ atoms. In the second S2- site, S2- is bonded to seven Cu+1.11+ atoms to form a mixture of distorted edge and corner-sharing SCu7 trigonal pyramids. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms.