Materials Data on Li5OsO6 by Materials Project

Abstract

Li5OsO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent OsO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are four shorter (2.07 Å) and two longer (2.24 Å) Li–O bond lengths. Os7+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six LiO6 octahedra and edges with twelve LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is two shorter (1.89 Å) and four longer (1.93 Å) Os–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Os7+ atom to form a mixture of corner and edge-sharing OLi5Os octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second O2- site, O2- is bonded to five Li1+ and one Os7+ atom to form a mixture of corner and edge-sharing OLi5Os octahedra. The corner-sharing octahedra tilt angles range from 0–7°.