Materials Data on LiNbO3 by Materials Project

Abstract

LiNbO3 is Calcite structured and crystallizes in the trigonal R3c 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 three equivalent NbO6 octahedra, corners with six equivalent LiO6 pentagonal pyramids, edges with three equivalent NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.09 Å) and three longer (2.27 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with six equivalent NbO6 octahedra, corners with three equivalent LiO6 pentagonal pyramids, edges with three equivalent LiO6 pentagonal pyramids, and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Nb5+ atoms.