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DOE OSTI · 1311604

Materials Data on CsAsH6(CSe)2 by Materials Project

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Abstract

CsAsH6(CSe)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.80 Å. C is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.97 Å. All C–H bond lengths are 1.10 Å. As3- is bonded in a tetrahedral geometry to two equivalent C and two equivalent Se2- atoms. Both As–Se bond lengths are 2.31 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As3- atom.

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36 MATERIALS SCIENCEAs-C-Cs-H-Secrystal structureCsAsH6(CSe)2

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2020-07-24. Materials Data on CsAsH6(CSe)2 by Materials Project. https://doi.org/10.17188/1311604

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