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The structural and vibrational properties of the isostructural compounds Ca2FeH6Â and Sr2RuH6Â are determined by periodic DFT calculations and compared with their previously published experimental crystal structures as well as new experimental vibrational data. The analysis of the vibrational data is extended to the whole series of alkaline-earth iron and ruthenium hydrides A2TH6Â (A = Mg,Ca,Sr; T = Fe, Ru) in order to identify correlations between selected frequencies and the T-H bond length. The bulk moduli of Ca2FeH6Â and Sr2RuH6Â have also been determined within DFT. Their calculated values prove to compare well with the experimental values reported for Mg2FeH6Â and several other compounds of this structure. |