Materials Data on Li4NpO5 by Materials Project

Abstract

Li4NpO5 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 NpO6 octahedra, corners with five equivalent LiO6 octahedra, edges with three equivalent NpO6 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 2.06–2.30 Å. Np6+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent NpO6 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 (2.01 Å) and two longer (2.22 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Np6+ atoms to form OLi4Np2 octahedra that share corners with six OLi4Np2 octahedra and edges with twelve equivalent OLi5Np octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to five equivalent Li1+ and one Np6+ atom to form a mixture of edge and corner-sharing OLi5Np octahedra. The corner-sharing octahedra tilt angles range from 0–9°.