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DOE OSTI · 1276578

Materials Data on BaUI6 by Materials Project

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Abstract

BaUI6 is Aluminum trichloride-derived structured and crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two BaUI6 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share edges with three equivalent UI6 octahedra. There are a spread of Ba–I bond distances ranging from 3.47–3.49 Å. U4+ is bonded to six I1- atoms to form UI6 octahedra that share edges with three equivalent BaI6 octahedra. There are one shorter (3.02 Å) and five longer (3.03 Å) U–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom. In the sixth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one U4+ atom.

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36 MATERIALS SCIENCEBa-I-UBaUI6crystal structure

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2020-07-18. Materials Data on BaUI6 by Materials Project. https://doi.org/10.17188/1276578

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