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 to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.42 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. 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 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.74 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.94 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.33+ and one B3+ atom. In the third O2- site, O2- is bonded to four Cu+2.33+ atoms to form distorted corner-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Cu+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu+2.33+ and one B3+ atom.