High-throughput search for potential potassium ion conductors: A combination of geometrical-topological and density functional theory approaches

The geometrical-topological approach based on the Voronoi partition theory has been applied in a high-throughput search for new potential potassium solid electrolytes. After screening the Inorganic Crystal Structure Database (release 2017/2), we have selected 374 ternary and quaternary potassium- and oxygen-containing compounds possessing one-, two- or three-periodic K+-ion migration maps (143, 92, and 139 compounds, respectively). Out of them,...