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Title: Materials Data on NaH2SO4 by Materials Project

Abstract

NaH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded to five O atoms to form a mixture of distorted corner and edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the second Omore » site, O is bonded in a distorted single-bond geometry to two equivalent H and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fifth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-706679
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; NaH2SO4; H-Na-O-S
OSTI Identifier:
1286255
DOI:
10.17188/1286255

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaH2SO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286255.
Persson, Kristin, & Project, Materials. Materials Data on NaH2SO4 by Materials Project. United States. doi:10.17188/1286255.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaH2SO4 by Materials Project". United States. doi:10.17188/1286255. https://www.osti.gov/servlets/purl/1286255. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286255,
title = {Materials Data on NaH2SO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded to five O atoms to form a mixture of distorted corner and edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.50 Å) and one longer (1.51 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent H and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the fifth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms.},
doi = {10.17188/1286255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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