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Title: Materials Data on BeH2SeO4 by Materials Project

Abstract

BeH2SeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.67 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 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 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Be2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometrymore » to one Be2+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-757836
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; BeH2SeO4; Be-H-O-Se
OSTI Identifier:
1290903
DOI:
10.17188/1290903

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BeH2SeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290903.
Persson, Kristin, & Project, Materials. Materials Data on BeH2SeO4 by Materials Project. United States. doi:10.17188/1290903.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BeH2SeO4 by Materials Project". United States. doi:10.17188/1290903. https://www.osti.gov/servlets/purl/1290903. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1290903,
title = {Materials Data on BeH2SeO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BeH2SeO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.67 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 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 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Be2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms.},
doi = {10.17188/1290903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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