Materials Data on CaCO3 by Materials Project

Abstract

CaCO3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–3.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one C4+ atom.