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DOE OSTI · 1311721

Materials Data on Ca4SnS6 by Materials Project

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Abstract

Ca4SnS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 pentagonal pyramids that share faces with two equivalent SnS6 octahedra. All Ca–S bond lengths are 2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ca–S bond distances ranging from 2.96–3.22 Å. Sn4+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share faces with two equivalent CaS6 pentagonal pyramids. All Sn–S bond lengths are 2.56 Å. S2- is bonded in a 6-coordinate geometry to five Ca2+ and one Sn4+ atom.

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36 MATERIALS SCIENCECa-S-SnCa4SnS6crystal structure

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2020-04-29. Materials Data on Ca4SnS6 by Materials Project. https://doi.org/10.17188/1311721

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DOE OSTI2026

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