Materials Data on Cu8O7 by Materials Project

Abstract

Cu8O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.00 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.01 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.01 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the third O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of distorted edge and corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded to four Cu+1.75+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra.