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DOE OSTI · 1267646

Materials Data on CaCO3 by Materials Project

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Abstract

CaCO3 is Calcite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C4+ atom.

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36 MATERIALS SCIENCEC-Ca-OCaCO3crystal structure

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2017-07-18. Materials Data on CaCO3 by Materials Project. https://doi.org/10.17188/1267646

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