DOI: 10.17188/1193026
title: Materials Data on Ba4LiNb3O12 by Materials Project

description: Ba4LiNb3O12 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NbO6 octahedra, faces with four BaO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.99 Å) and three longer (2.39 Å) Li–O bond lengths. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ba–O bond distances ranging from 2.84–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.32 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, and faces with seven NbO6 octahedra. There are three shorter (2.88 Å) and nine longer (2.94 Å) Ba–O bond lengths. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (2.01 Å) and three longer (2.05 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (1.91 Å) and three longer (2.20 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.91 Å) and three longer (2.20 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Ba2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb5+ atoms.