Materials Data on LiNbO3 by Materials Project

Abstract

LiNbO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with nine equivalent NbO6 octahedra, edges with three equivalent LiO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are three shorter (2.14 Å) and three longer (2.35 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with nine equivalent LiO6 pentagonal pyramids, edges with three equivalent NbO6 octahedra, and a faceface with one LiO6 pentagonal pyramid. There are three shorter (1.92 Å) and three longer (2.17 Å) Nb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.