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DOE OSTI · 1757490

Materials Data on CaUI6 by Materials Project

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Abstract

CaUI6 is Upper Bainite-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent UI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–I bond lengths are 3.17 Å. U4+ is bonded to six equivalent I1- atoms to form UI6 octahedra that share corners with six equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All U–I bond lengths are 3.02 Å. I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one U4+ atom.

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36 MATERIALS SCIENCECa-I-UCaUI6crystal structure

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2020-09-03. Materials Data on CaUI6 by Materials Project. https://doi.org/10.17188/1757490

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