Materials Data on BaLi2Ti6O14 by Materials Project

Abstract

BaLi2Ti6O14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Ti–O bond distances ranging from 1.82–2.25 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti4+ atoms.