On the Location of Li+ Cations in the Fast Li‐Cation Conductor La0.5Li0.5TiO3 Perovskite

Lithium cations sit in the center of the oxygen “windows” defined by the vertex-sharing TiO6 octahedra of the title compound (see picture), as shown from neutron diffraction data. The octahedra are tilted to optimize the bond distances between the atoms. The unusual coordination and the partially unoccupied sublattice (occupancy factors 1/6 and ½ for Li and La, respectively) account for the high mobility of the Li+ cations.