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- W2020522092 abstract "We identify a class of novel low energy phases of the hydrogen storage material ${mathrm{LiAlH}}_{4}$ by using the ab initio minima hopping crystal structure prediction method. These phases are, unlike previous predictions and known structures of similar materials, characterized by polymeric networks consisting of Al atoms interlinked with H atoms. The most stable structure is a layered ionic crystal with $P{2}_{1}/c$ symmetry, and it has lower free energy than the previously reported structure over a wide range of temperatures. Furthermore, we carry out x-ray diffraction, phonon, and $GW$ band-structure analysis in order to characterize this phase. Its experimental synthesis would have profound implications for the study of dehydrogenation and rehydrogenation processes and the stability problem of ${mathrm{LiAlH}}_{4}$ for hydrogen storage applications." @default.
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- W2020522092 date "2012-05-16" @default.
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- W2020522092 title "Novel Structural Motifs in Low Energy Phases of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mi>LiAlH</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math>" @default.
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- W2020522092 doi "https://doi.org/10.1103/physrevlett.108.205505" @default.
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