Materials Data on Cu3BO5 by Materials Project

Abstract

Cu3BO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one B3+ atom.