skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiAlS3(Cl2O3)2 by Materials Project

Abstract

Li(SO2)3AlCl4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four AlCl4 clusters and two Li(SO2)3 ribbons oriented in the (1, 0, 0) direction. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each Li(SO2)3 ribbon, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556310
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; LiAlS3(Cl2O3)2; Al-Cl-Li-O-S
OSTI Identifier:
1269283
DOI:
10.17188/1269283

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiAlS3(Cl2O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269283.
Persson, Kristin, & Project, Materials. Materials Data on LiAlS3(Cl2O3)2 by Materials Project. United States. doi:10.17188/1269283.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiAlS3(Cl2O3)2 by Materials Project". United States. doi:10.17188/1269283. https://www.osti.gov/servlets/purl/1269283. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269283,
title = {Materials Data on LiAlS3(Cl2O3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li(SO2)3AlCl4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four AlCl4 clusters and two Li(SO2)3 ribbons oriented in the (1, 0, 0) direction. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each Li(SO2)3 ribbon, Li1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S4+ atom.},
doi = {10.17188/1269283},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: