Materials Data on LiNbO3 by Materials Project

Abstract

LiNbO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.66 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Nb5+ atoms to form distorted corner-sharing OLi2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Nb5+ atoms.