Materials Data on CaCO3 by Materials Project

Abstract

CaCO3 is Calcite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are three shorter (2.38 Å) and three longer (2.39 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Ca–O bond distances ranging from 2.39–2.41 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one C4+ atom.