Li2B12H12的晶体结构：LiBH4分解过程中一种可能的中间物种。
Crystal structure of Li2B12H12: a possible intermediate species in the decomposition of LiBH4.
作者信息
Her Jae-Hyuk, Yousufuddin Muhammed, Zhou Wei, Jalisatgi Satish S, Kulleck James G, Zan Jason A, Hwang Son-Jong, Bowman Robert C, Udovic Terrence J
机构信息
NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA.
出版信息
Inorg Chem. 2008 Nov 3;47(21):9757-9. doi: 10.1021/ic801345h. Epub 2008 Oct 4.
The crystal structure of solvent-free Li2B12H12 has been determined by powder X-ray diffraction and confirmed by a combination of neutron vibrational spectroscopy and first-principles calculations. This compound is a possible intermediate in the dehydrogenation of LiBH4, and its structural characterization is crucial for understanding the decomposition and regeneration of LiBH4. Our results reveal that the structure of Li2B12H12 differs from other known alkali-metal (K, Rb, and Cs) derivatives.
无溶剂Li2B12H12的晶体结构已通过粉末X射线衍射确定，并通过中子振动光谱和第一性原理计算相结合的方法得到证实。该化合物可能是LiBH4脱氢过程中的一种中间体，其结构表征对于理解LiBH4的分解和再生至关重要。我们的结果表明，Li2B12H12的结构与其他已知的碱金属（K、Rb和Cs）衍生物不同。
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