Materials Data on LiNd2OsO6 by Materials Project

Abstract

LiNd2OsO6 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 OsO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are two shorter (2.09 Å) and four longer (2.19 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 2.36–2.76 Å. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There is four shorter (1.99 Å) and two longer (2.00 Å) Os–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 Os5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nd3+, and one Os5+ atom to form distorted corner-sharing OLiNd2Os trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Nd3+, and one Os5+ atom.