C1ee02410h 4938..4941


In this communication, we use first-principles based multi-level computational methods to predict the crystal structure of Li4C6O6, the key intermediate material that can be oxidized to Li2C6O6 or reduced to Li6C6O6. This predicted structure leads to an X-ray diffraction (XRD) pattern in good agreement with experiment, validating the predicted structure… (More)


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