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DOE OSTI · 1279802

Materials Data on Cs2ZrCl6 by Materials Project

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Abstract

Cs2ZrCl6 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 ZrCl6 octahedra. All Cs–Cl bond lengths are 3.82 Å. Zr4+ is bonded to six equivalent Cl1- atoms to form ZrCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Zr–Cl bond lengths are 2.49 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Zr4+ atom.

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36 MATERIALS SCIENCECl-Cs-Zrcrystal structureCs2ZrCl6

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2020-07-15. Materials Data on Cs2ZrCl6 by Materials Project. https://doi.org/10.17188/1279802

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