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DOE OSTI · 1277490

Materials Data on Al2NiCl8 by Materials Project

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Abstract

NiAl2Cl8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NiAl2Cl8 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded to six Cl1- atoms to form NiCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are four shorter (2.41 Å) and two longer (2.47 Å) Ni–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one NiCl6 octahedra and an edgeedge with one NiCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–Cl bond distances ranging from 2.11–2.20 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 bent 120 degrees geometry to one Ni2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom.

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36 MATERIALS SCIENCEAl-Cl-NiAl2NiCl8crystal structure

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2020-07-20. Materials Data on Al2NiCl8 by Materials Project. https://doi.org/10.17188/1277490

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