Materials Data on Li3RuO4 by Materials Project

Abstract

Li3RuO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c 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 two equivalent RuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ru–O bond distances ranging from 1.91–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ru5+ atoms to form a mixture of edge and corner-sharing OLi4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the second O2- site, O2- is bonded to five Li1+ and one Ru5+ atom to form a mixture of edge and corner-sharing OLi5Ru octahedra. The corner-sharing octahedra tilt angles range from 4–10°.