Lee, Young-Su
[Korea Institute of Science and Technology (Republic of Korea)]
Filinchuk, Yaroslav
[UCL]
Lee, Hyun-Sook
[Korea Institute of Science and Technology (Republic of Korea)]
Suh, Jin-Yoo
[Korea Institue of Science and Technology (Republic of Korea)]
Kim, Ji Woo
[Korea Institute of Science and Technology (Republic of Korea)]
Yu, Jong-Sung
[Korea University (Republic of Korea)]
Cho, Young Whan
[Korea Institute of Science and Technology (Republic of Korea)]
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.
Lee, Young-Su ; Filinchuk, Yaroslav ; Lee, Hyun-Sook ; Suh, Jin-Yoo ; Kim, Ji Woo ; et. al. On the Formation and the Structure of the First Bimetallic Borohydride Borate, LiCa3(BH4)(BO3)(2). In: Journal of Macromolecular Science: Part C - Reviews in Macromolecular Chemistry and Physics, Vol. 115, no. 20, p. 10298-10304 (2011)