DOI: 10.17188/1293834
title: Materials Data on Li3NbFe3O8 by Materials Project

description: Li3NbFe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.21–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.23–2.32 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 2.02–2.05 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Fe–O bond distances ranging from 2.07–2.21 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent NbO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Fe+2.67+ atoms to form OLi2Fe3 square pyramids that share corners with nine OLi2NbFe2 square pyramids, edges with four equivalent OLi3NbFe2 octahedra, and edges with four OLi2NbFe2 square pyramids. In the second O2- site, O2- is bonded to three Li1+, one Nb5+, and two Fe+2.67+ atoms to form OLi3NbFe2 octahedra that share corners with six equivalent OLi3NbFe2 octahedra and edges with twelve OLi2NbFe2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two Li1+, one Nb5+, and two Fe+2.67+ atoms to form OLi2NbFe2 square pyramids that share corners with nine OLi2NbFe2 square pyramids, edges with four equivalent OLi3NbFe2 octahedra, and edges with four OLi2NbFe2 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Nb5+, and two Fe+2.67+ atoms to form OLi2NbFe2 square pyramids that share corners with nine OLi2NbFe2 square pyramids, edges with four equivalent OLi3NbFe2 octahedra, and edges with four OLi2NbFe2 square pyramids.