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Title: Materials Data on AlS2(NCl2)2 by Materials Project

Abstract

AlCl4(NS)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four AlCl4 clusters. 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 2.14–2.19 Å. There are four 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 the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557272
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; AlS2(NCl2)2; Al-Cl-N-S
OSTI Identifier:
1269768
DOI:
10.17188/1269768

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AlS2(NCl2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269768.
Persson, Kristin, & Project, Materials. Materials Data on AlS2(NCl2)2 by Materials Project. United States. doi:10.17188/1269768.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AlS2(NCl2)2 by Materials Project". United States. doi:10.17188/1269768. https://www.osti.gov/servlets/purl/1269768. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269768,
title = {Materials Data on AlS2(NCl2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AlCl4(NS)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four AlCl4 clusters. 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 2.14–2.19 Å. There are four 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 the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.},
doi = {10.17188/1269768},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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