Materials Data on CuCO3 by Materials Project

Abstract

CuCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to four O2- atoms to form distorted edge-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.29 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom.