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DOE OSTI · 1741049

Materials Data on Ba3GdInS6 by Materials Project

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Abstract

Ba3GdInS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.37 Å. Gd3+ is bonded to six equivalent S2- atoms to form distorted GdS6 pentagonal pyramids that share faces with two equivalent InS6 octahedra. All Gd–S bond lengths are 2.80 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share faces with two equivalent GdS6 pentagonal pyramids. All In–S bond lengths are 2.66 Å. S2- is bonded to four equivalent Ba2+, one Gd3+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing SBa4GdIn octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

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36 MATERIALS SCIENCEBa-Gd-In-SBa3GdInS6crystal structure

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2020-05-02. Materials Data on Ba3GdInS6 by Materials Project. https://doi.org/10.17188/1741049

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