Lee, Young-Su Filinchuk, Yaroslav Lee, Hyun-Sook Suh, Jin-Yoo Kim, Ji Woo Yu, Jong-Sung Cho, Young Whan 2024-01-20T17:02:17Z 2024-01-20T17:02:17Z 2021-09-05 2011-05-26 1932-7447 https://pubs.kist.re.kr/handle/201004/130334 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. English American Chemical Society HYDROGEN STORAGE PROPERTIES TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET CRYSTAL-STRUCTURE POWDER DIFFRACTION MAGNESIUM BOROHYDRIDE METAL BOROHYDRIDES NANOPOROUS CARBON COMPLEX HYDRIDES SBA-15 SILICA On the Formation and the Structure of the First Bimetallic Borohydride Borate, LiCa3(BH4)(BO3)(2) Article 10.1021/jp2012232 1 The Journal of Physical Chemistry C, v.115, no.20, pp.10298 - 10304 The Journal of Physical Chemistry C 115 20 10298 10304 scie scopus 000290652200060 2-s2.0-79959926687 Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Chemistry Science & Technology - Other Topics Materials Science Article HYDROGEN STORAGE PROPERTIES TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET CRYSTAL-STRUCTURE POWDER DIFFRACTION MAGNESIUM BOROHYDRIDE METAL BOROHYDRIDES NANOPOROUS CARBON COMPLEX HYDRIDES SBA-15 SILICA