Materials Data on LiGd2RuO6 by Materials Project

Abstract

LiGd2RuO6 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 36–37°. There are two shorter (2.07 Å) and four longer (2.17 Å) Li–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.72 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 36–37°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Gd3+, and one Ru5+ atom to form distorted corner-sharing OLiGd2Ru trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Gd3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Gd3+, and one Ru5+ atom.