Materials Data on Cu13Se8 by Materials Project

Abstract

Cu13Se8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Cu+1.23+ sites. In the first Cu+1.23+ site, Cu+1.23+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the second Cu+1.23+ site, Cu+1.23+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.49 Å) Cu–Se bond lengths. In the third Cu+1.23+ site, Cu+1.23+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to seven Cu+1.23+ atoms to form a mixture of distorted edge and corner-sharing SeCu7 hexagonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu+1.23+ atoms.