Materials Data on Li2Ti6PbO14 by Materials Project

Abstract

PbLi2Ti6O14 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 50–66°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are four inequivalent Ti4+ sites. In the first 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 23–27°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the second 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 is two shorter (1.94 Å) and four longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form 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 20–29°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the fourth 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 1.90–2.06 Å. Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.20 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ti4+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ti4+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms.