Materials Data on Li5Fe2(IrO5)2 by Materials Project

Abstract

Li5Fe2(IrO5)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with four IrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent IrO6 octahedra, edges with two equivalent IrO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.15–2.18 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 IrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent IrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.16–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, edges with four IrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four IrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent IrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.18 Å) and four longer (2.23 Å) Li–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with three IrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the second Fe3+ site, 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 IrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are two inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ 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 FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ir–O bond distances ranging from 1.98–2.06 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one IrO6 octahedra, edges with three FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ir–O bond distances ranging from 2.01–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Fe3+, and one Ir+4.50+ atom to form OLi4FeIr octahedra that share corners with two equivalent OLi4FeIr octahedra, corners with four OLi3FeIr square pyramids, edges with six OLi4FeIr octahedra, and edges with six OLi3FeIr square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the second O2- site, O2- is bonded to four Li1+ and two Ir+4.50+ atoms to form OLi4Ir2 octahedra that share corners with two equivalent OLi4Ir2 octahedra, corners with four OLi2Fe2Ir square pyramids, edges with six OLi4FeIr octahedra, and edges with six OLi3FeIr square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the third O2- site, O2- is bonded to three Li1+, one Fe3+, and one Ir+4.50+ atom to form OLi3FeIr square pyramids that share corners with two equivalent OLi4FeIr octahedra, corners with seven OLi3FeIr square pyramids, edges with five OLi4FeIr octahedra, and edges with three OLi3FeIr square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Ir+4.50+ atom to form OLi2Fe2Ir square pyramids that share corners with four OLi4FeIr octahedra, corners with five OLi3FeIr square pyramids, edges with two OLi4FeIr octahedra, and edges with six OLi3FeIr square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded to two Li1+, two Fe3+, and one Ir+4.50+ atom to form OLi2Fe2Ir square pyramids that share corners with two equivalent OLi4Ir2 octahedra, corners with seven OLi3FeIr square pyramids, edges with five OLi4FeIr octahedra, and edges with three OLi2Fe2Ir square pyramids. The corner-sharing octahedral tilt angles are 3°.