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DOE OSTI · 1281818

Materials Data on AlBiCl6 by Materials Project

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Abstract

AlBiCl6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AlBiCl6 sheet oriented in the (-1, 0, 2) direction. 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. Bi3+ is bonded in a 6-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.45–3.42 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.

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36 MATERIALS SCIENCEAl-Bi-ClAlBiCl6crystal structure

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2020-05-02. Materials Data on AlBiCl6 by Materials Project. https://doi.org/10.17188/1281818

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36 MATERIALS SCIENCE↗