Materials Data on Li2NbO3 by Materials Project

Abstract

Li2NbO3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.95 Å) and three longer (2.67 Å) Li–O bond lengths. Nb4+ is bonded to six equivalent O2- atoms to form edge-sharing NbO6 octahedra. All Nb–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Nb4+ atoms to form a mixture of distorted edge and corner-sharing OLi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the second O2- site, O2- is bonded to six equivalent Li1+ atoms to form a mixture of distorted edge and corner-sharing OLi6 octahedra. The corner-sharing octahedral tilt angles are 23°.