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Title: Materials Data on H2SeO4 by Materials Project

Abstract

H2SeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two H2SeO4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent H1+ sites. In the first 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 (1.64 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 (1.58 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to onemore » H1+ and one Se6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-23866
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; H2SeO4; H-O-Se
OSTI Identifier:
1199771
DOI:
https://doi.org/10.17188/1199771

Citation Formats

The Materials Project. Materials Data on H2SeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199771.
The Materials Project. Materials Data on H2SeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1199771
The Materials Project. 2020. "Materials Data on H2SeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1199771. https://www.osti.gov/servlets/purl/1199771. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1199771,
title = {Materials Data on H2SeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {H2SeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two H2SeO4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent H1+ sites. In the first 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 (1.64 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 (1.58 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom.},
doi = {10.17188/1199771},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}