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Title: Materials Data on NaLaH2S2O9 by Materials Project

Abstract

NaLaH2S2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.91 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.61 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the fifth O2- site, O2- is bonded inmore » a water-like geometry to one La3+ and two equivalent H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557508
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; NaLaH2S2O9; H-La-Na-O-S
OSTI Identifier:
1269874
DOI:
10.17188/1269874

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaLaH2S2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269874.
Persson, Kristin, & Project, Materials. Materials Data on NaLaH2S2O9 by Materials Project. United States. doi:10.17188/1269874.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaLaH2S2O9 by Materials Project". United States. doi:10.17188/1269874. https://www.osti.gov/servlets/purl/1269874. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269874,
title = {Materials Data on NaLaH2S2O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaLaH2S2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.91 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.61 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms.},
doi = {10.17188/1269874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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