The predicted crystal structure of Li₄C₆O ₆, an organic cathode material for Li-ion batteries, from first-principles multi-level computational methods

In this communication, we use first-principles based multi-level computational methods to predict the crystal structure of Li₄C ₆O₆, the key intermediate material that can be oxidized to Li₂C₆O₆ or reduced to Li₆C ₆O₆. This predicted structure leads to an X-ray diffraction (XRD) pattern in good agreement with experiment, validating the predicted structure. With this structure in hand one can proceed to determine details for the electrochemical properties of these organic electrodes (chemical potential for Li ion as a function of loading and the mechanism for the lithiation/delithiation process) useful in designing optimum systems.