Inside Cover, Volume 114, Issue 16



The cover shows the layered structure of the α-Li3BN2 in a 3 × 3 × 3 supercell. Li is shown in violet; B is shown in magenta; and N is shown in blue. When applied as an intercalation-based Li-ion battery cathode material with the cell reaction of 2 Li + LiBN2 → Li3BN2, this allows for an unprecedentedly high theoretical energy density of 3247 Wh/kg (5919 Wh/L) at a cell voltage of 3.6 V (vs. Li/Li+), as predicted by density functional theory calculations. This and several other illustrative examples of rational materials design using quantum chemical and other theoretical/computational means are discussed in the perspective by Károly Németh on page 1031 (DOI: 10.1002/qua.24616).