Materials Data on Na2UCl6 by Materials Project
Na2UCl6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent UCl6 octahedra, an edgeedge with one UCl6 octahedra, and edges with three equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Na–Cl bond distances ranging from 2.83–2.94 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 NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are three shorter (2.64 Å) and three longer (2.65 Å) U–Cl bond lengths. In the second U4+ site, U4+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share edges with six equivalent NaCl6 octahedra. 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 Na1+ and one U4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one U4+ atom.