Materials Data on Cu5As2 by Materials Project

Abstract

Cu5As2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.49–2.80 Å. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.55 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. There are a spread of Cu–As bond distances ranging from 2.53–2.62 Å. As3- is bonded in a 10-coordinate geometry to ten Cu+1.20+ atoms.