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First crystal structure studies of CaAlH5

Weidenthaler, Claudia; Frankcombe, Terry; Felderhoff, Michael


A new member of the aluminum hydride family, CaAlH5, is formed during the decomposition of Ca(AlH4)2. The crystal structure of this new compound was calculated by density functional theory band-structure calculations and confirmed by X-ray powder diffraction analysis. The structure crystallizes in space group P21/n (No. 14), with a = 8.3797(9) Å, b = 6.9293(8) Å, c = 9.8138(11) Å, β = 93.78(1)°, and Z = 8.

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
Source: Inorganic Chemistry
DOI: 10.1021/ic0602042


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