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On the Formation and the Structure of the First Bimetallic Borohydride Borate, LiCa3(BH4)(BO3)(2)



Abstract: We present the first report on the formation and the crystal structure of a bimetallic borohydride borate, LiCa3(BH4)(BO3)(2). It is discovered during decomposition of LiBH4-Ca(BH4)(2)-carbon composite studied for hydrogen storage. A small amount of oxygen impurity in the starting material or introduced during sample preparation gives rise to the formation of [BO3](3-). Its crystal structure was solved from synchrotron powder diffraction data as space group Fd (3) over barm and a = 143911(2) angstrom at 387 degrees C. The experimental structural parameters are closely reproduced and the orientational disorder in [BH4](-) is confirmed by first-principles calculations.

Informations complémentaires

: Accès restreint
Publication Date : 2011
Document type : Article de périodique (Journal article) - (Article de recherche)
Source : "Journal of Macromolecular Science: Part C - Reviews in Macromolecular Chemistry and Physics" - Vol. 115, no. 20, p. 10298-10304 (2011)
Peer-reviewed :
Publisher : Taylor & Francis Inc.
issn : 0736-6574
Publication status : Publié


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