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Title: Materials Data on CaCO3 by Materials Project

Abstract

CaCO3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–3.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one C4+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3205
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:
1206072
DOI:
10.17188/1206072

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaCO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206072.
Persson, Kristin, & Project, Materials. Materials Data on CaCO3 by Materials Project. United States. doi:10.17188/1206072.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaCO3 by Materials Project". United States. doi:10.17188/1206072. https://www.osti.gov/servlets/purl/1206072. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1206072,
title = {Materials Data on CaCO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaCO3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–3.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one C4+ atom.},
doi = {10.17188/1206072},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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