“…3.1 Disclosing the effect of oxygen-sulfur exchange on the relevant properties of alkali-metal hexastannates and hexatitanates employing DFT computations Alkali hexatitanates A 2 Ti 6 O 13 , with A = Li + , Na + or K + , exhibit a tunnel structure facilitating the intercalation of alkali-ions. 3,4,[28][29][30][31][32] These compounds can accommodate about three alkali-ions per formula unit in the potential range of 0.9-1.5 V. 3,4,[28][29][30][31][32] Sulfurcontaining compounds have been shown to have better ionic conductors and deformability. 11,21,22 Taking advantage of both sulfur-containing compounds and A 2 Ti 6 O 13 tunneled structures, we explored relevant properties of A 2 B 6 X 13 with A = Li + , Na + or K + ; B = Ti 4+ or Sn 4+ and X = O 2À or S 2À compounds.…”