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Title: Materials Data on CaCO3 by Materials Project

Abstract

CaCO3 is Calcite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ca–O bond distances ranging from 2.38–2.44 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.44 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the sixthmore » Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.46 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. There are nine inequivalent C4+ sites. In the first C4+ site, 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. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one 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. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, 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. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two 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 distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197939
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaCO3; C-Ca-O
OSTI Identifier:
1679364
DOI:
https://doi.org/10.17188/1679364

Citation Formats

The Materials Project. Materials Data on CaCO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679364.
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The Materials Project. Materials Data on CaCO3 by Materials Project. United States. doi:https://doi.org/10.17188/1679364
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The Materials Project. 2020. "Materials Data on CaCO3 by Materials Project". United States. doi:https://doi.org/10.17188/1679364. https://www.osti.gov/servlets/purl/1679364. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1679364,
title = {Materials Data on CaCO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCO3 is Calcite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ca–O bond distances ranging from 2.38–2.44 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.44 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.46 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. There are nine inequivalent C4+ sites. In the first C4+ site, 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. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one 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. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, 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. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two 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 distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom.},
doi = {10.17188/1679364},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1679364
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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

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