Structural Data for Na₂LiMH₆ (M = Ir, Rh, Co) Double Perovskite Hydrides
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This dataset contains the optimized crystallographic information files (.cif) for the quaternary hydrides Na₂LiCoH₆, Na₂LiIrH₆, and Na₂LiRhH₆. These structural models were evaluated for solid-state hydrogen storage applications using a joint methodology of spin-orbit coupling (SOC)-resolved Density Functional Theory (DFT) with GPAW.
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Zenodo创建时间：
2026-07-27
