Materials Data on Li(RuO2)2 by Materials Project

Abstract

LiRu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.81 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.98–2.09 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids.