cell contains four metal oxide layers (O-M -O). To create 333-ABC delafossite structure types, values of E gap are found in the combinations NVF (0.18 eV) and FTV (0.17 eV). We also report, in Table , theoretical enthalpies of formation, per formula unit (E f ), for all of the CMOs and found them to all be favorable and within a ≈28 eV range. Details of the enthalpy calculations can be found in section S1 in the SI. Table : Lattice parameters a and c of the bulk delafossite cells, and next are the corresponding interlayer spacings d1 and d2 (all in units of Å. The band gap (E gap ) is given, in units of eV. Finally, the average voltage between the fully lithiated and delithiated bulk for each CMO. should have a voltage of 3.0-4.5 V over the delithiation process. In this work it is pointed out that finding the minimum energy structure for each level of delithiation step can be computationally taxing due the number of possible configurations. Specifically, for n Li atoms, a total of 2 n unique configurations can be formed in the bulk cell. To sidestep the issue of configurations, which would not provide chemical insights germane to the rational design of CMOs with controlled release profiles, we compare the fully lithiated structure, Li 1.00 , and the fully delithiated structure, Li 0.00 , to get a predicted voltage for each of our materials using Equation 1. Our predicted voltages can be found in the last column of Table . To more completely map out the voltage profiles of the 333-ABC series would require smaller step sizes of successive Li removal.