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Title: 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.

Publication Date:
Other Number(s):
mp-548403
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaCO3; C-Ca-O
OSTI Identifier:
1267326
DOI:
https://doi.org/10.17188/1267326

Citation Formats

The Materials Project. Materials Data on CaCO3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1267326.
The Materials Project. Materials Data on CaCO3 by Materials Project. United States. doi:https://doi.org/10.17188/1267326
The Materials Project. 2017. "Materials Data on CaCO3 by Materials Project". United States. doi:https://doi.org/10.17188/1267326. https://www.osti.gov/servlets/purl/1267326. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1267326,
title = {Materials Data on CaCO3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1267326},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}