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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2UI6 by Materials Project

Li2UI6 is trigonal omega-derived structured and crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two Li2UI6 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six equivalent I1- atoms to form LiI6 octahedra that share edges with three equivalent LiI6 octahedra and edges with three equivalent UI6 octahedra. All Li–I bond lengths are 3.04 Å. U4+ is bonded to six equivalent I1- atoms to form UI6 octahedra that share edges with six equivalent LiI6 octahedra. All U–I bond lengths are 3.02 Å. I1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiUI6 by Materials Project

LiUI6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with two equivalent UI6 octahedra and edges with two equivalent UI6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Li–I bond distances ranging from 2.90–3.34 Å. U5+ is bonded to six I1- atoms to form UI6 octahedra that share corners with two equivalent LiI6 octahedra and edges with two equivalent LiI6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of U–I bond distances ranging from 2.91–2.95 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Li1+ and one U5+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Li1+ and one U5+ atom. In the third I1- site, I1- is bonded in a linear geometry to one Li1+ and one U5+ atom.

36 MATERIALS SCIENCE↗