Materials Data on Li9(RuO3)10 by Materials Project

Abstract

Li9(RuO3)10 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–O bond distances ranging from 2.20–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–O bond distances ranging from 2.19–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six LiO6 octahedra, corners with six RuO6 octahedra, and faces with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Li–O bond distances ranging from 2.17–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.21–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six LiO6 octahedra, corners with six RuO6 octahedra, and faces with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. There are five inequivalent Ru+5.10+ sites. In the first Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Ru–O bond distances ranging from 1.92–2.00 Å. In the second Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ru–O bond distances ranging from 1.95–2.01 Å. In the third Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ru–O bond distances ranging from 1.91–2.00 Å. In the fourth Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Ru–O bond distances ranging from 1.92–2.02 Å. In the fifth Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ru–O bond distances ranging from 1.94–1.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ru+5.10+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ru+5.10+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ru+5.10+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ru+5.10+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ru+5.10+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ru+5.10+ atoms.