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- W1995902526 abstract "The crystal structure of four bialkali alanates has been calculated by accurate density functional band structure calculations: K2LiAlH6, K2NaAlH6, KNa2AlH6, and LiNa2AlH6. The latter hydride has been synthesized previously, but its crystal structure has not been reported before. The former three have previously been shown to be stable. They are all quite similar to the calculated Na3AlH6 and K3AlH6 structures, which are also presented. The unit cell size and the tilting angle of the AlH6 octahedra are the largest differences between the structures. Total and local densities of states are presented as well as a Hirshfeld charge analysis for all the stable compounds." @default.
- W1995902526 created "2016-06-24" @default.
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- W1995902526 date "2005-12-01" @default.
- W1995902526 modified "2023-09-27" @default.
- W1995902526 title "Crystal structures and electronic structures of alkali aluminohexahydrides from density functional calculations" @default.
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- W1995902526 doi "https://doi.org/10.1016/j.jallcom.2004.10.099" @default.
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