Materials Data on Cu8O7 by Materials Project

Abstract

Cu8O7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and edges with twelve equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.10 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with nine equivalent CuO5 square pyramids, edges with four equivalent CuO6 octahedra, and edges with four equivalent CuO5 square pyramids. There are four shorter (2.10 Å) and one longer (2.16 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six equivalent Cu+1.75+ atoms to form edge-sharing OCu6 octahedra.