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Superconducting nickelates appear to be difficult to synthesize. Since thechemical reduction of ABO3 (A: rare earth; B transition metal) with CaH2 mayresult in both, ABO2 and ABO2H, we calculate the topotactic H binding energy bydensity functional theory (DFT). We find intercalating H is energeticallyfavorable for LaNiO2 but not for Sr-doped NdNiO2. This has dramaticconsequences for the electronic structure as determined by DFT+dynamical meanfield theory: that of 3d9 LaNiO2 is similar to (doped) cuprates, 3d8 LaNiO2H isa two-orbital Mott insulator. Topotactical H might hence explain why somenickelates are superconducting and others are not.

Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2