On the Formation and the Structure of the First Bimetallic Borohydride Borate, LiCa3(BH4)(BO3)2
- On the Formation and the Structure of the First Bimetallic Borohydride Borate, LiCa3(BH4)(BO3)2
- 이영수; Yaroslav Filinchuk; 이현숙; 서진유; 김지우; 유종성; 조영환
- Issue Date
- The journal of physical chemistry. C, Nanomaterials and Interfaces
- VOL 115, NO 20, 10298-10304
- 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 Fd3m and a = 14.5911(2) Å at
387 ℃. The experimental structural parameters are closely reproduced and the
orientational disorder in [BH4]- is confirmed by first-principles calculations.
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