Materials Data on Li3NbO4 by Materials Project

Abstract

Li3NbO4 is Caswellsilverite-like structured and crystallizes in the cubic I23 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with nine equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with three equivalent NbO6 octahedra, and edges with nine equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are three shorter (1.91 Å) and three longer (2.19 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Nb5+ atoms to form a mixture of edge and corner-sharing OLi3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°.