Crystal Structure of Li2B12H12: a Possible Intermediate Species in the Decomposition of LiBH4

被引：139

作者：

Her, Jae-Hyuk ^{[1
,2
]}

Yousufuddin, Muhammed ^{[1
,2
]}

Zhou, Wei ^{[1
,2
]}

Jalisatgi, Satish S. ^{[3
]}

Kulleck, James G. ^{[4
]}

Zan, Jason A. ^{[4
]}

Hwang, Son-Jong ^{[5
]}

Bowman, Robert C., Jr. ^{[4
]}

Udovic, Terrence J. ^{[1
]}

机构：

[1] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA

[2] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA

[3] Univ Missouri, Dept Radiol, Int Inst Nano & Mol Med, Columbia, MO 65211 USA

[4] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA

[5] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA

来源：

INORGANIC CHEMISTRY | 2008年 / 47卷 / 21期

关键词：

D O I：

10.1021/ic801345h

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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.

引用

页码：9757 / 9759

页数：3

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