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Title: Materials Data on Li3SbH18S4O9 by Materials Project

Abstract

Li3SbH18S4O9 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.25 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent S2- and three equivalent O2- atoms. All Li–S bond lengths are 3.03 Å. All Li–O bond lengths are 2.02 Å. In the third Li1+ site, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.23 Å) Li–O bond lengths. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.36 Å) and one longer (2.37 Å) Sb–S bond lengths. There are six inequivalent H1+ sites. In the first 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 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 amore » single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-777963
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; Li3SbH18S4O9; H-Li-O-S-Sb
OSTI Identifier:
1305381
DOI:
10.17188/1305381

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3SbH18S4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305381.
Persson, Kristin, & Project, Materials. Materials Data on Li3SbH18S4O9 by Materials Project. United States. doi:10.17188/1305381.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3SbH18S4O9 by Materials Project". United States. doi:10.17188/1305381. https://www.osti.gov/servlets/purl/1305381. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1305381,
title = {Materials Data on Li3SbH18S4O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3SbH18S4O9 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.25 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent S2- and three equivalent O2- atoms. All Li–S bond lengths are 3.03 Å. All Li–O bond lengths are 2.02 Å. In the third Li1+ site, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.23 Å) Li–O bond lengths. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.36 Å) and one longer (2.37 Å) Sb–S bond lengths. There are six inequivalent H1+ sites. In the first 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 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 0.99 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Sb5+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms.},
doi = {10.17188/1305381},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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