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Title: Materials Data on BaCa(CO3)2 by Materials Project

Abstract

BaCa(CO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.55 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 (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.more » In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6568
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; BaCa(CO3)2; Ba-C-Ca-O
OSTI Identifier:
1281345
DOI:
10.17188/1281345

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaCa(CO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281345.
Persson, Kristin, & Project, Materials. Materials Data on BaCa(CO3)2 by Materials Project. United States. doi:10.17188/1281345.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaCa(CO3)2 by Materials Project". United States. doi:10.17188/1281345. https://www.osti.gov/servlets/purl/1281345. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1281345,
title = {Materials Data on BaCa(CO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaCa(CO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.55 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 (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom.},
doi = {10.17188/1281345},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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