U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCa(CO3)2 by Materials Project
Abstract
BaCa(CO3)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.89 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.62 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent 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 equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-556458
- 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; BaCa(CO3)2; Ba-C-Ca-O
- OSTI Identifier:
- 1269361
- DOI:
- https://doi.org/10.17188/1269361
Citation Formats
The Materials Project. Materials Data on BaCa(CO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269361.
The Materials Project. Materials Data on BaCa(CO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269361
The Materials Project. 2020.
"Materials Data on BaCa(CO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269361. https://www.osti.gov/servlets/purl/1269361. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1269361,
title = {Materials Data on BaCa(CO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa(CO3)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.89 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.62 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent 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 equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom.},
doi = {10.17188/1269361},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}