Materials Data on Li2IrO3 by Materials Project

Abstract

Li2IrO3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.13 Å) and four longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent IrO6 octahedra, corners with four LiO6 octahedra, edges with five equivalent IrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.10 Å) and four longer (2.14 Å) Li–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.05 Å) and four longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.