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DOE OSTI · 1199791

Materials Data on BaS3 by Materials Project

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Abstract

BaS3 is Barium trisulfide structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded to twelve S+0.67- atoms to form a mixture of distorted face and corner-sharing BaS12 cuboctahedra. There are a spread of Ba–S bond distances ranging from 3.26–3.60 Å. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one S+0.67- atom. The S–S bond length is 2.09 Å. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent S+0.67- atoms.

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36 MATERIALS SCIENCEBa-SBaS3crystal structure

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2020-07-16. Materials Data on BaS3 by Materials Project. https://doi.org/10.17188/1199791

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