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DOE OSTI · 1201717

Materials Data on BaTeS3 by Materials Project

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Abstract

BaTeS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.31–3.65 Å. Te4+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Te–S bond distances ranging from 2.39–3.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and two equivalent Te4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and one Te4+ atom.

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36 MATERIALS SCIENCEBa-S-TeBaTeS3crystal structure

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2020-07-23. Materials Data on BaTeS3 by Materials Project. https://doi.org/10.17188/1201717

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