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Title: Materials Data on BaCO3 by Materials Project

Abstract

BaCO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight equivalent O2- atoms to form edge-sharing BaO8 hexagonal bipyramids. There are four shorter (2.72 Å) and four longer (2.97 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.06 Å. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-676020
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; BaCO3; Ba-C-O
OSTI Identifier:
1282914
DOI:
https://doi.org/10.17188/1282914

Citation Formats

The Materials Project. Materials Data on BaCO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282914.
The Materials Project. Materials Data on BaCO3 by Materials Project. United States. doi:https://doi.org/10.17188/1282914
The Materials Project. 2020. "Materials Data on BaCO3 by Materials Project". United States. doi:https://doi.org/10.17188/1282914. https://www.osti.gov/servlets/purl/1282914. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1282914,
title = {Materials Data on BaCO3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight equivalent O2- atoms to form edge-sharing BaO8 hexagonal bipyramids. There are four shorter (2.72 Å) and four longer (2.97 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.06 Å. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.},
doi = {10.17188/1282914},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}