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DOE OSTI · 1274441

Materials Data on Al2VCl8 by Materials Project

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Abstract

VAl2Cl8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two VAl2Cl8 ribbons oriented in the (0, 0, 1) direction. V2+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are a spread of V–Cl bond distances ranging from 2.49–2.53 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one VCl6 octahedra and an edgeedge with one VCl6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.10 Å) and three longer (2.19 Å) Al–Cl bond lengths. 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 an L-shaped geometry to one V2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one V2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one V2+ and one Al3+ atom.

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36 MATERIALS SCIENCEAl-Cl-VAl2VCl8crystal structure

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2020-07-23. Materials Data on Al2VCl8 by Materials Project. https://doi.org/10.17188/1274441

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36 MATERIALS SCIENCE↗