Materials Data on Li4Nb2Fe3O10 by Materials Project

Abstract

Li4Nb2Fe3O10 crystallizes in the triclinic P-1 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 NbO6 octahedra, corners with three equivalent FeO6 octahedra, edges with two FeO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Li–O bond distances ranging from 2.11–2.49 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent NbO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–O bond distances ranging from 2.02–2.54 Å. Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one NbO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Nb–O bond distances ranging from 1.94–2.15 Å. 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 two equivalent NbO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 2.06–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Fe–O bond distances ranging from 2.06–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb+3.50+, and one Fe3+ atom to form OLi3NbFe square pyramids that share corners with three OLi2NbFe3 octahedra, corners with six OLi2NbFe2 square pyramids, edges with four OLi2NbFe3 octahedra, and edges with four OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 10–18°. In the second O2- site, O2- is bonded to two Li1+, one Nb+3.50+, and two Fe3+ atoms to form OLi2NbFe2 square pyramids that share corners with two OLi2NbFe3 octahedra, corners with seven OLi3NbFe square pyramids, edges with six OLi2NbFe3 octahedra, and edges with two OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 9–17°. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Nb+3.50+ atoms to form distorted OLi3Nb2 square pyramids that share corners with three OLi2NbFe3 octahedra, corners with six OLi3NbFe square pyramids, edges with three OLi2NbFe3 octahedra, and edges with five OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Nb+3.50+, and three Fe3+ atoms to form OLi2NbFe3 octahedra that share corners with two OLi2NbFe3 octahedra, corners with four OLi3NbFe square pyramids, edges with six OLi2NbFe3 octahedra, and edges with six OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to two Li1+, one Nb+3.50+, and three Fe3+ atoms to form OLi2NbFe3 octahedra that share corners with two OLi2NbFe3 octahedra, corners with four OLi3NbFe square pyramids, edges with five OLi2NbFe3 octahedra, and edges with seven OLi3NbFe square pyramids. The corner-sharing octahedra tilt angles range from 0–2°.