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Title: Materials Data on CaBHO3 by Materials Project

Abstract

CaBHO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1226863
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; CaBHO3; B-Ca-H-O
OSTI Identifier:
1681709
DOI:
https://doi.org/10.17188/1681709

Citation Formats

The Materials Project. Materials Data on CaBHO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681709.
The Materials Project. Materials Data on CaBHO3 by Materials Project. United States. doi:https://doi.org/10.17188/1681709
The Materials Project. 2019. "Materials Data on CaBHO3 by Materials Project". United States. doi:https://doi.org/10.17188/1681709. https://www.osti.gov/servlets/purl/1681709. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1681709,
title = {Materials Data on CaBHO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBHO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom.},
doi = {10.17188/1681709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}