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Title: Materials Data on BaH2C2O5 by Materials Project

Abstract

BaC2H2O5 crystallizes in the monoclinic C2/m 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 2.79–3.01 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two equivalent H1+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-644226
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; BaH2C2O5; Ba-C-H-O
OSTI Identifier:
1280409
DOI:
10.17188/1280409

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaH2C2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280409.
Persson, Kristin, & Project, Materials. Materials Data on BaH2C2O5 by Materials Project. United States. doi:10.17188/1280409.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaH2C2O5 by Materials Project". United States. doi:10.17188/1280409. https://www.osti.gov/servlets/purl/1280409. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280409,
title = {Materials Data on BaH2C2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaC2H2O5 crystallizes in the monoclinic C2/m 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 2.79–3.01 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two equivalent H1+ atoms.},
doi = {10.17188/1280409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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