DOI: 10.17188/1284170
title: Materials Data on LiNbO3 by Materials Project

description: LiNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.71 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO6 octahedra, edges with three NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three NbO6 octahedra, edges with two equivalent NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.46 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.31 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.32 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.33 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.49 Å. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.76 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.67 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.75 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.70 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.61 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three NbO6 octahedra, edges with three NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, corners with three NbO6 octahedra, edges with three NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.59 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, corners with three NbO6 octahedra, edges with three NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, corners with three NbO6 octahedra, edges with three NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.58 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, corners with three NbO6 octahedra, edges with three NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, corners with three NbO6 octahedra, edges with three NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.59 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, corners with three NbO6 octahedra, edges with three NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, corners with three NbO6 octahedra, edges with three NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, corners with three NbO6 octahedra, edges with three NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of Li–O bond distances ranging from 2.03–2.17 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO6 octahedra, corners with three NbO6 octahedra, edges with three NbO6 octahedra, a faceface with one LiO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. There are twenty-six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three LiO6 octahedra, corners with six NbO6 octahedra, edges with three LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–59°. There are a spread of Nb–O bond distances ranging from 1.86–2.30 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, corners with three equivalent NbO6 octahedra, edges with two equivalent LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–57°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three LiO6 octahedra, corners with six NbO6 octahedra, edges with three LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–61°. There are a spread of Nb–O bond distances ranging from 1.86–2.27 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Nb–O bond distances ranging from 1.83–2.33 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Nb–O bond distances ranging from 1.84–2.25 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of Nb–O bond distances ranging from 1.92–2.15 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–41°. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–51°. There are a spread of Nb–O bond distances ranging from 1.84–2.31 Å. In the fifteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–51°. There are a spread of Nb–O bond distances ranging from 1.82–2.25 Å. In the sixteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six NbO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Nb–O bond distances ranging from 1.86–2.32 Å. In the seventeenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. In the eighteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO6 octahedra, corners with six NbO6 octahedra, edges with three LiO6 octahedra, and a facefac