Scientific article
English

Structural and vibrational properties of Ca2FeH6 and Sr2RuH6

Published inJournal of physics and chemistry of solids, vol. 72, no. 4, p. 286-289
Publication date2011
Abstract

The structural and vibrational properties of the isostructural compounds Ca2FeH6 and Sr2RuH6 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 A2TH6 (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 Ca2FeH6 and Sr2RuH6 have also been determined within DFT. Their calculated values prove to compare well with the experimental values reported for Mg2FeH6 and several other compounds of this structure.

Citation (ISO format)
HAGEMANN, Hans-Rudolf et al. Structural and vibrational properties of Ca2FeH6 and Sr2RuH6. In: Journal of physics and chemistry of solids, 2011, vol. 72, n° 4, p. 286–289. doi: 10.1016/j.jpcs.2011.01.001
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Journal ISSN0022-3697
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Creation12/04/2011 12:44:00
First validation12/04/2011 12:44:00
Update time14/03/2023 16:15:14
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