DOI: 10.17188/1666937
title: Materials Data on Li3Nb(FeO2)4 by Materials Project

description: Li3Nb(FeO2)4 is Caswellsilverite-derived 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 equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.06–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.20 Å) and four longer (2.35 Å) Li–O bond lengths. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.02 Å) and four longer (2.06 Å) Nb–O bond lengths. There are three inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.12 Å) and four longer (2.21 Å) Fe–O bond lengths. In the second Fe+2.75+ site, Fe+2.75+ 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 six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.12 Å) and four longer (2.21 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb2+, and two equivalent Fe+2.75+ atoms to form OLi3NbFe2 octahedra that share corners with six equivalent OLi3NbFe2 octahedra and edges with twelve OLi2NbFe3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe+2.75+ atoms to form OLi2NbFe3 octahedra that share corners with six equivalent OLi2NbFe3 octahedra and edges with twelve OLi3NbFe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Fe+2.75+ atoms to form OLi2Fe4 octahedra that share corners with six equivalent OLi2Fe4 octahedra and edges with twelve OLi3NbFe2 octahedra. The corner-sharing octahedral tilt angles are 0°.