Materials Data on Li3FeIrO5 by Materials Project

Abstract

Li3FeIrO5 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one IrO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent IrO6 octahedra, edges with two equivalent IrO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent IrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.12–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.10–2.13 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one IrO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ir–O bond distances ranging from 2.04–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Fe3+, and one Ir4+ atom to form a mixture of corner and edge-sharing OLi4FeIr octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Ir4+ atom to form OLi3Fe2Ir octahedra that share corners with six OLi3Fe2Ir octahedra and edges with twelve OLi4FeIr octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of corner and edge-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Ir4+ atom to form a mixture of corner and edge-sharing OLi3Fe2Ir octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fifth O2- site, O2- is bonded to four Li1+, one Fe3+, and one Ir4+ atom to form a mixture of corner and edge-sharing OLi4FeIr octahedra. The corner-sharing octahedra tilt angles range from 0–7°.