Materials Data on LiNd2RuO6 by Materials Project

Abstract

Nd2LiRuO6 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 32–33°. There are two shorter (2.08 Å) and four longer (2.17 Å) Li–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.74 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 32–33°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nd3+, and one Ru5+ atom to form distorted corner-sharing OLiNd2Ru tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Nd3+, and one Ru5+ atom.