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.
|Publication Date :
|Document type :
||Article de périodique (Journal article) -
(Article de recherche)
||"Journal of Macromolecular Science: Part C - Reviews in Macromolecular Chemistry and Physics" - Vol. 115, no. 20, p. 10298-10304 (2011)
||Taylor & Francis Inc.
|Publication status :