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Title: Materials Data on Al(ICl2)3 by Materials Project

Abstract

Al(ICl3)2I crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and eight Al(ICl3)2 clusters. In each Al(ICl3)2 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.11–2.22 Å. There are two inequivalent I1+ sites. In the first I1+ site, I1+ is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.38 Å) and one longer (2.86 Å) I–Cl bond lengths. In the second I1+ site, I1+ is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.37 Å) and one longer (2.90 Å) I–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one I1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Al3+ and one I1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one I1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one I1+ atom. In the fifth Cl1- site, Cl1-more » is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1281862
Report Number(s):
mp-672352
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Al(ICl2)3; Al-Cl-I

Citation Formats

The Materials Project. Materials Data on Al(ICl2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281862.
The Materials Project. Materials Data on Al(ICl2)3 by Materials Project. United States. https://doi.org/10.17188/1281862
The Materials Project. 2020. "Materials Data on Al(ICl2)3 by Materials Project". United States. https://doi.org/10.17188/1281862. https://www.osti.gov/servlets/purl/1281862.
@article{osti_1281862,
title = {Materials Data on Al(ICl2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Al(ICl3)2I crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and eight Al(ICl3)2 clusters. In each Al(ICl3)2 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.11–2.22 Å. There are two inequivalent I1+ sites. In the first I1+ site, I1+ is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.38 Å) and one longer (2.86 Å) I–Cl bond lengths. In the second I1+ site, I1+ is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.37 Å) and one longer (2.90 Å) I–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one I1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Al3+ and one I1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one I1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one I1+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.},
doi = {10.17188/1281862},
url = {https://www.osti.gov/biblio/1281862}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}