HIGHLIGHTS
SUMMARY
This effect is most prominent for BaH4, where the precompression of H 2 units at 50 GPa results in bond lengths comparable to that of pure H2 above 275 GPa. The structural transitions of the dihydrides are shifted to lower pressures for the heavier alkaline earth metals; e_g, phase III of CaH2 is predicted at 180 GPa, while phase III of BaH2 is observed between 40 and 50 GPa. While a combination of both temperature and pressure are required to transform the H2 embedded dihydrides into CaH4 (50 GPa, 1600 K) and SrH4 (40 . . .
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