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Title: Materials Data on H2WO5 by Materials Project

Abstract

WH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one WH2O5 sheet oriented in the (1, 0, 0) direction. W is bonded to seven O atoms to form a mixture of corner and edge-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one W and one H atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent W atoms. In the third O site, O is bonded in a 1-coordinate geometry to one W and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–Omore » bond length is 1.46 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one W and one O atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-626869
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; H2WO5; H-O-W
OSTI Identifier:
1278820
DOI:
10.17188/1278820

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H2WO5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1278820.
Persson, Kristin, & Project, Materials. Materials Data on H2WO5 by Materials Project. United States. doi:10.17188/1278820.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on H2WO5 by Materials Project". United States. doi:10.17188/1278820. https://www.osti.gov/servlets/purl/1278820. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1278820,
title = {Materials Data on H2WO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {WH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one WH2O5 sheet oriented in the (1, 0, 0) direction. W is bonded to seven O atoms to form a mixture of corner and edge-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one W and one H atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent W atoms. In the third O site, O is bonded in a 1-coordinate geometry to one W and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.46 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one W and one O atom.},
doi = {10.17188/1278820},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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