The larger volume decrease in the PBEsol-relaxed structure can be predominantly attributed to the shortening of Ti-S (-0.021 Å) and Y-S ax (-0.048 Å), whereas the bond distances were elongated by 0.022 Å and 0.017 Å in the HSE06 structure (see Table ). For the interested reader, a more detailed description of the changes in bond distances in Y 2 Ti 2 O 5 S 2 conventional unit cell during the relaxations with different functionals can be found in our previous work.