DOI: 10.17188/1749141
title: Materials Data on CaCO3 by Materials Project

description: CaCO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.62 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.57 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.00 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.67 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one C4+ atom.