Materials Data on Cu8NO11 by Materials Project

Abstract

Cu8NO11 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent Cu+2.12+ sites. In the first Cu+2.12+ site, Cu+2.12+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four CuO6 octahedra, corners with four equivalent CuO5 square pyramids, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are four shorter (2.01 Å) and two longer (2.65 Å) Cu–O bond lengths. In the second Cu+2.12+ site, Cu+2.12+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Cu–O bond distances ranging from 1.99–2.61 Å. In the third Cu+2.12+ site, Cu+2.12+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. In the fourth Cu+2.12+ site, Cu+2.12+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with six CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Cu–O bond distances ranging from 1.96–2.57 Å. In the fifth Cu+2.12+ site, Cu+2.12+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+2.12+ atoms to form a mixture of distorted corner and edge-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded to four Cu+2.12+ atoms to form a mixture of distorted corner and edge-sharing OCu4 trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cu+2.12+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cu+2.12+ and one N5+ atom.