U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaCO3 by Materials Project
Abstract
CaCO3 is Calcite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.34–2.46 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. There are two 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. There are five 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 distorted trigonal planar geometry to two Ca2+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194399
- 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:
- 1682742
- DOI:
- https://doi.org/10.17188/1682742
Citation Formats
The Materials Project. Materials Data on CaCO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1682742.
The Materials Project. Materials Data on CaCO3 by Materials Project. United States. doi:https://doi.org/10.17188/1682742
The Materials Project. 2020.
"Materials Data on CaCO3 by Materials Project". United States. doi:https://doi.org/10.17188/1682742. https://www.osti.gov/servlets/purl/1682742. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1682742,
title = {Materials Data on CaCO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCO3 is Calcite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first 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 2.34–2.46 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. There are two 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. There are five 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 distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom.},
doi = {10.17188/1682742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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