Materials Data on Li3Co2RuO6 by Materials Project

Abstract

Li3Co2RuO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 CoO6 octahedra, edges with two equivalent RuO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.11 Å) and two longer (2.26 Å) Li–O bond lengths. In the second 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 CoO6 octahedra, edges with two equivalent RuO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are four shorter (2.15 Å) and two longer (2.20 Å) Li–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ru–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent RuO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 2.08–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Ru5+, and two equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi3Co2Ru octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+, one Ru5+, and two equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi3Co2Ru octahedra. The corner-sharing octahedra tilt angles range from 0–3°.