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Title: Materials Data on NaMgH2SO5 by Materials Project

Abstract

NaMgH2SO5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NaMgH2SO5 sheet oriented in the (-1, 0, 1) direction. Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. Mg is bonded in a linear geometry to two equivalent O atoms. Both Mg–O bond lengths are 2.09 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NaO4 trigonal pyramids. There is two shorter (1.47 Å) and two longer (1.53 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one S atom. In the fourth O site,more » O is bonded in a distorted water-like geometry to one Na and two equivalent H atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1210427
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; NaMgH2SO5; H-Mg-Na-O-S
OSTI Identifier:
1733101
DOI:
https://doi.org/10.17188/1733101

Citation Formats

The Materials Project. Materials Data on NaMgH2SO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1733101.
The Materials Project. Materials Data on NaMgH2SO5 by Materials Project. United States. doi:https://doi.org/10.17188/1733101
The Materials Project. 2019. "Materials Data on NaMgH2SO5 by Materials Project". United States. doi:https://doi.org/10.17188/1733101. https://www.osti.gov/servlets/purl/1733101. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1733101,
title = {Materials Data on NaMgH2SO5 by Materials Project},
author = {The Materials Project},
abstractNote = {NaMgH2SO5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NaMgH2SO5 sheet oriented in the (-1, 0, 1) direction. Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. Mg is bonded in a linear geometry to two equivalent O atoms. Both Mg–O bond lengths are 2.09 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NaO4 trigonal pyramids. There is two shorter (1.47 Å) and two longer (1.53 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one S atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and two equivalent H atoms.},
doi = {10.17188/1733101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}