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DOE OSTI · 1276039

Materials Data on Cs2MoCl6 by Materials Project

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Abstract

Cs2MoCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. Mo4+ is bonded to six equivalent Cl1- atoms to form MoCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Mo–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Mo4+ atom.

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36 MATERIALS SCIENCECl-Cs-Mocrystal structureCs2MoCl6

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2020-07-15. Materials Data on Cs2MoCl6 by Materials Project. https://doi.org/10.17188/1276039

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