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DOE OSTI · 1204417

Materials Data on Cs6Cl4O by Materials Project

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Abstract

Cs6OCl4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to one O2- and five Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing CsCl5O octahedra. The corner-sharing octahedra tilt angles range from 0–64°. The Cs–O bond length is 2.89 Å. There are a spread of Cs–Cl bond distances ranging from 3.47–3.87 Å. O2- is bonded in an octahedral geometry to six equivalent Cs1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight equivalent Cs1+ atoms.

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36 MATERIALS SCIENCECl-Cs-Ocrystal structureCs6Cl4O

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2020-07-22. Materials Data on Cs6Cl4O by Materials Project. https://doi.org/10.17188/1204417

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