DOI: 10.17188/1698675
title: Materials Data on Li3CoRuO5 by Materials Project

description: Li3RuCoO5 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four 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 LiO6 octahedra, corners with two equivalent RuO6 octahedra, corners with two 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 a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent RuO6 octahedra, edges with two equivalent RuO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.14–2.24 Å. In the third 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 CoO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.08 Å) and four longer (2.16 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (2.12 Å) and two longer (2.13 Å) Li–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one RuO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ru–O bond distances ranging from 1.96–2.04 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three equivalent RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 2.05–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Ru5+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi4CoRu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ru5+ atoms to form OLi4Ru2 octahedra that share corners with six OLi4Ru2 octahedra and edges with twelve OLi4CoRu octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third 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 1–6°.