Materials Data on Cu9Se5 by Materials Project

Abstract

Cu9Se5 crystallizes in the monoclinic C2 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 four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.65 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.50–2.70 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.42 Å) and one longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Cu+1.11+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.11+ atoms.