Materials Data on LiIrO2 by Materials Project

Abstract

LiIrO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m 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 six IrO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Li–O bond lengths are 2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six IrO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.19–2.34 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ir–O bond distances ranging from 2.09–2.11 Å. In the second Ir3+ site, Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. All Ir–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of corner and edge-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+ and three Ir3+ atoms to form a mixture of corner and edge-sharing OLi3Ir3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.