Materials Data on LiPr2IrO6 by Materials Project

Abstract

LiPr2IrO6 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 IrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.75 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Ir5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Pr3+, and one Ir5+ atom to form distorted corner-sharing OLiPr2Ir tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Pr3+, and one Ir5+ atom.