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Title: Materials Data on BaH5ClO3 by Materials Project

Abstract

BaH5O3Cl crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaH5O3Cl sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are one shorter (3.19 Å) and four longer (3.38 Å) Ba–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five H1+ atoms. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-642834
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; BaH5ClO3; Ba-Cl-H-O
OSTI Identifier:
1280214
DOI:
10.17188/1280214

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaH5ClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280214.
Persson, Kristin, & Project, Materials. Materials Data on BaH5ClO3 by Materials Project. United States. doi:10.17188/1280214.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaH5ClO3 by Materials Project". United States. doi:10.17188/1280214. https://www.osti.gov/servlets/purl/1280214. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1280214,
title = {Materials Data on BaH5ClO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaH5O3Cl crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaH5O3Cl sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are one shorter (3.19 Å) and four longer (3.38 Å) Ba–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five H1+ atoms. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.},
doi = {10.17188/1280214},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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