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Title: Materials Data on Li2SbSO4F3 by Materials Project

Abstract

Li2SbSO4F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. There are one shorter (1.94 Å) and one longer (2.61 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.59 Å. Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.31 Å) and one longer (2.43 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 2.01–2.09 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one S6+more » atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-769153
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; Li2SbSO4F3; F-Li-O-S-Sb
OSTI Identifier:
1298657
DOI:
10.17188/1298657

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2SbSO4F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298657.
Persson, Kristin, & Project, Materials. Materials Data on Li2SbSO4F3 by Materials Project. United States. doi:10.17188/1298657.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2SbSO4F3 by Materials Project". United States. doi:10.17188/1298657. https://www.osti.gov/servlets/purl/1298657. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298657,
title = {Materials Data on Li2SbSO4F3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2SbSO4F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. There are one shorter (1.94 Å) and one longer (2.61 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.59 Å. Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.31 Å) and one longer (2.43 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 2.01–2.09 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Sb3+ atom.},
doi = {10.17188/1298657},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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