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DOE OSTI · 1662970

Materials Data on Ba3UMnSe6 by Materials Project

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Abstract

Ba3UMnSe6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.46 Å. U4+ is bonded to six equivalent Se2- atoms to form distorted USe6 pentagonal pyramids that share faces with two equivalent MnSe6 octahedra. All U–Se bond lengths are 2.85 Å. Mn2+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share faces with two equivalent USe6 pentagonal pyramids. All Mn–Se bond lengths are 2.73 Å. Se2- is bonded to four equivalent Ba2+, one U4+, and one Mn2+ atom to form a mixture of distorted edge, face, and corner-sharing SeBa4UMn octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

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36 MATERIALS SCIENCEBa-Mn-Se-UBa3UMnSe6crystal structure

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2020-07-23. Materials Data on Ba3UMnSe6 by Materials Project. https://doi.org/10.17188/1662970

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