DOI: 10.17188/1733084
title: Materials Data on Li4CoRuO6 by Materials Project

description: Li4CoRuO6 is beta Polonium-derived structured and crystallizes in the monoclinic C2 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 two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are two shorter (2.07 Å) and four longer (2.16 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 LiO6 octahedra, corners with two equivalent RuO6 octahedra, corners with two equivalent CoO6 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 5–7°. There are a spread of Li–O bond distances ranging from 2.05–2.22 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 two equivalent RuO6 octahedra, corners with two equivalent CoO6 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 7–8°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. 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 three equivalent RuO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent RuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There is four shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Ru6+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi4CoRu octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O2- site, O2- is bonded to four Li1+, one Ru6+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi4CoRu octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to four Li1+, one Ru6+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi4CoRu octahedra. The corner-sharing octahedra tilt angles range from 1–7°.