Materials Data on CaCO3 by Materials Project

Abstract

CaCO3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.80 Å. C4+ is bonded to four O2- atoms to form corner-sharing CO4 tetrahedra. There is two shorter (1.35 Å) and two longer (1.49 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ and two equivalent C4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one C4+ atom.