A Theoretical and Experimental Study of the Lithiation of η[sup ʹ]-Cu[sub 6]Sn[sub 5] in a Lithium-Ion Battery

The mechanism of Li insertion in to form is discussed in detail, based on both theoretical calculations and experimental results. The mechanism is investigated by means of first principles calculations, with the full potential linearized augmented plane wave method, in combination with in situ X-ray diffraction experiments. The structure, as well as its lithiated products, were optimized and the electronic charge density calculated in order to study the change in bond character on lithiation. The average insertion voltage of the transformation has been calculated to be 0.378 V, in good agreement with the experimental value.