Materials Data on LiNbO3 by Materials Project

Abstract

LiNbO3 is Ilmenite-like structured and crystallizes in the monoclinic Cc 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 four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.09 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four NbO6 octahedra and edges with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Nb–O bond distances ranging from 1.91–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLi2Nb2 tetrahedra.