Materials Data on Li2UCl6 by Materials Project
Li2UCl6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six UCl6 octahedra and edges with three equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–Cl bond distances ranging from 2.60–2.64 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All U–Cl bond lengths are 2.64 Å. In the second U4+ site, U4+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with twelve equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 47°. All U–Cl bond lengths are 2.63 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one U4+ atom.