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DOE OSTI · 1290477

Materials Data on Al2CoCl8 by Materials Project

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Abstract

CoAl2Cl8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two CoAl2Cl8 ribbons oriented in the (0, 0, 1) direction. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share corners with two equivalent AlCl4 tetrahedra and edges with two equivalent AlCl4 tetrahedra. There are a spread of Co–Cl bond distances ranging from 2.45–2.48 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share a cornercorner with one CoCl6 octahedra and an edgeedge with one CoCl6 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 an L-shaped geometry to one Co2+ and 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 an L-shaped geometry to one Co2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Co2+ and one Al3+ atom.

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36 MATERIALS SCIENCEAl-Cl-CoAl2CoCl8crystal structure

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2020-07-15. Materials Data on Al2CoCl8 by Materials Project. https://doi.org/10.17188/1290477

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