Materials Data on Li2NbFe3O8 by Materials Project

Abstract

Li2NbFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.03 Å) and one longer (2.08 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Nb–O bond lengths are 2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.09 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form distorted OLiFe3 tetrahedra that share corners with three equivalent OLiFe3 tetrahedra, corners with nine equivalent OLiNbFe2 trigonal pyramids, and edges with three equivalent OLiNbFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Fe3+ atoms to form distorted OLiNbFe2 trigonal pyramids that share corners with three equivalent OLiFe3 tetrahedra, corners with nine equivalent OLiNbFe2 trigonal pyramids, an edgeedge with one OLiFe3 tetrahedra, and edges with two equivalent OLiNbFe2 trigonal pyramids.