Materials Data on Li4UO5 by Materials Project

Abstract

Li4UO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one UO6 octahedra, corners with five equivalent LiO6 octahedra, edges with three equivalent UO6 octahedra, and edges with nine equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with twelve equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.03 Å) and two longer (2.23 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Li1+ and one U6+ atom to form a mixture of corner and edge-sharing OLi5U octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent U6+ atoms to form a mixture of corner and edge-sharing OLi4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.