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Title: Materials Data on CaCO3 by Materials Project

Abstract

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,more » 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.« less

Publication Date:
Other Number(s):
mp-1197230
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:
1749141
DOI:
https://doi.org/10.17188/1749141

Citation Formats

The Materials Project. Materials Data on CaCO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749141.
The Materials Project. Materials Data on CaCO3 by Materials Project. United States. doi:https://doi.org/10.17188/1749141
The Materials Project. 2020. "Materials Data on CaCO3 by Materials Project". United States. doi:https://doi.org/10.17188/1749141. https://www.osti.gov/servlets/purl/1749141. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749141,
title = {Materials Data on CaCO3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1749141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Works referenced in this record:

Synthesis of silicon ester dispersants and its application in CaCO3/polyethylene composites
journal, January 2010


Polyethylene composite fibers. I. Composite fibers of high-density polyethylene
journal, October 2011