Lithium Ion Electrode Materials and the Properties of Atomic Orbitals

The properties of suitable materials for electrodes of lithiumion rechargeable batteries are discussed. The key to understanding the insertion process is the localization of the ionic and electronic charge distribution in the lattice. A suitable sequence of spinel materials has been selected and investigated experimentally using a variety of techniques. The resulting observations are discussed in terms of an atomic model based on comparisons with known spectra and on ab initio Hartree–Fock calculations.