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DOE OSTI · 1268999

Materials Data on AlSCl7 by Materials Project

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Abstract

AlCl4SCl3 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two AlCl4 clusters and two SCl3 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 2.15–2.17 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. In each SCl3 cluster, S4+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. All S–Cl bond lengths are 2.02 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

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36 MATERIALS SCIENCEAl-Cl-SAlSCl7crystal structure

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2020-07-15. Materials Data on AlSCl7 by Materials Project. https://doi.org/10.17188/1268999

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