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Title: Materials Data on H4SeO5 by Materials Project

Abstract

H4SeO5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two H4SeO5 sheets oriented in the (1, 0, 0) direction. there are four 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the second O2- site,more » O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-720376
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; H4SeO5; H-O-Se
OSTI Identifier:
1287154
DOI:
10.17188/1287154

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H4SeO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287154.
Persson, Kristin, & Project, Materials. Materials Data on H4SeO5 by Materials Project. United States. doi:10.17188/1287154.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H4SeO5 by Materials Project". United States. doi:10.17188/1287154. https://www.osti.gov/servlets/purl/1287154. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287154,
title = {Materials Data on H4SeO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {H4SeO5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two H4SeO5 sheets oriented in the (1, 0, 0) direction. there are four 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom.},
doi = {10.17188/1287154},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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