Materials Data on LiRuO2 by Materials Project

Abstract

LiRuO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with eight equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent RuO6 octahedra, and faces with two equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are four shorter (2.08 Å) and two longer (2.10 Å) Li–O bond lengths. Ru3+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent RuO6 octahedra, edges with two equivalent RuO6 octahedra, edges with four equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. All Ru–O bond lengths are 2.09 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ru3+ atoms.