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DOE OSTI · 1204719

Materials Data on W6CCl18 by Materials Project

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Abstract

W6CCl18 is Magnesium structured and crystallizes in the hexagonal P-62c space group. The structure is zero-dimensional and consists of two W6CCl18 clusters. W+3.67+ is bonded to one C4- and five Cl1- atoms to form a mixture of face, edge, and corner-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 43°. The W–C bond length is 2.17 Å. There are three shorter (2.40 Å) and two longer (2.44 Å) W–Cl bond lengths. C4- is bonded in a distorted pentagonal pyramidal geometry to six equivalent W+3.67+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms.

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36 MATERIALS SCIENCEC-Cl-Wcrystal structureW6CCl18

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2020-05-02. Materials Data on W6CCl18 by Materials Project. https://doi.org/10.17188/1204719

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