Materials Data on Cu3(CO4)2 by Materials Project

Abstract

Cu3(CO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.52 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.67+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one C4+ atom.