skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CeHSO5 by Materials Project

Abstract

CeHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ce3+ and one H1+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510452
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; CeHSO5; Ce-H-O-S
OSTI Identifier:
1262956
DOI:
10.17188/1262956

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CeHSO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262956.
Persson, Kristin, & Project, Materials. Materials Data on CeHSO5 by Materials Project. United States. doi:10.17188/1262956.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CeHSO5 by Materials Project". United States. doi:10.17188/1262956. https://www.osti.gov/servlets/purl/1262956. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1262956,
title = {Materials Data on CeHSO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CeHSO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ce3+ and one H1+ atom.},
doi = {10.17188/1262956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: