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Title: Materials Data on NaH9O5 by Materials Project

Abstract

(Na(H2O)3)2H2O2(H2O)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of four water molecules; four water molecules; and two Na(H2O)3 ribbons oriented in the (0, 1, 0) direction. In each Na(H2O)3 ribbon, Na1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometrymore » to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-625378
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; NaH9O5; H-Na-O
OSTI Identifier:
1278367
DOI:
10.17188/1278367

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaH9O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278367.
Persson, Kristin, & Project, Materials. Materials Data on NaH9O5 by Materials Project. United States. doi:10.17188/1278367.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaH9O5 by Materials Project". United States. doi:10.17188/1278367. https://www.osti.gov/servlets/purl/1278367. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1278367,
title = {Materials Data on NaH9O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(Na(H2O)3)2H2O2(H2O)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of four water molecules; four water molecules; and two Na(H2O)3 ribbons oriented in the (0, 1, 0) direction. In each Na(H2O)3 ribbon, Na1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.},
doi = {10.17188/1278367},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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