Materials Data on LiSm2RuO6 by Materials Project

Abstract

Sm2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.72 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Ru–O bond distances ranging from 1.97–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Sm3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Sm3+, and one Ru5+ atom to form distorted corner-sharing OLiSm2Ru trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Sm3+, and one Ru5+ atom.