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DOE OSTI · 1713507

Materials Data on Ba3UAgS6 by Materials Project

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Abstract

Ba3UAgS6 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 3.21–3.42 Å. U5+ is bonded to six equivalent S2- atoms to form US6 octahedra that share faces with two equivalent AgS6 pentagonal pyramids. All U–S bond lengths are 2.62 Å. Ag1+ is bonded to six equivalent S2- atoms to form distorted AgS6 pentagonal pyramids that share faces with two equivalent US6 octahedra. All Ag–S bond lengths are 2.90 Å. S2- is bonded to four equivalent Ba2+, one U5+, and one Ag1+ atom to form a mixture of distorted corner, edge, and face-sharing SBa4UAg octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

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36 MATERIALS SCIENCEAg-Ba-S-UBa3UAgS6crystal structure

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2020-05-04. Materials Data on Ba3UAgS6 by Materials Project. https://doi.org/10.17188/1713507

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