DOE OSTI2020
LiSr4(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are four shorter (2.04 Å) and two longer (2.12 Å) Li–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.13 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Ru–O bond distances ranging from 1.99–2.03 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Ru–O bond distances ranging from 1.91–2.02 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There is four shorter (1.93 Å) and two longer (2.03 Å) Ru–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Sr2+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ru5+ atoms.