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DOE OSTI · 1266541

Materials Data on Mg(AlCl4)2 by Materials Project

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Abstract

Mg(AlCl4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Mg(AlCl4)2 ribbons oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are two shorter (2.53 Å) and four longer (2.56 Å) Mg–Cl bond lengths. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one MgCl6 octahedra and an edgeedge with one MgCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. 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 Mg2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Mg2+ and one Al3+ atom.

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36 MATERIALS SCIENCEAl-Cl-Mgcrystal structureMg(AlCl4)2

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2020-05-02. Materials Data on Mg(AlCl4)2 by Materials Project. https://doi.org/10.17188/1266541

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36 MATERIALS SCIENCE↗