Materials Data on CaCO3 by Materials Project

Abstract

CaCO3 is Calcite-like structured and crystallizes in the hexagonal P6_522 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ca–O bond distances ranging from 2.33–2.46 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are four shorter (2.38 Å) and two longer (2.41 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Ca–O bond distances ranging from 2.36–2.45 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 1-coordinate 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 trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom.