To simulate the interlayer-expanded V2O5 structures, a set of varied interlayer distances of bilayered V2O5 is utilized, omitting the pillar molecules from the theoretical calculation for simplicity. This approach is a reasonable approximation, given the comparable occupational density and arrangement of alkyldiamine pillar molecules used in the experimental study, as well as their inactivity towards the electrochemical charge storage process. The chosen dspacing of 1.21 nm corresponds to the "intermediate sample" V2O5-6C-DA. The d-spacing of 1.50 nm corresponds to the lithiated state of V2O5-12C-DA obtained from ex situ XRD (Fig. ), representing the maximum expansion in the lithiated state without co-intercalated solvent from the electrolyte.