Ab initio investigations of the perovskite and K2NiF4 phases in the Cs–Ca–H system

Deriving the energy–volume equation of state within DFT for CsCaH3 and Cs2CaH4 has allowed predicting significant changes within the ionic behavior of hydrogen. In Cs2CaH4, apical H1 and equatorial H2 are found as less and more ionic respectively as compared to the perovskite hydride. This leads to a larger overall binding both from energy differences and chemical bonding analysis.

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