Crystal structure of Li2B12H12: a possible intermediate species in the decomposition of LiBH4.
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.
Her
Jae-Hyuk
JH
NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA. jhher@nist.gov
Yousufuddin
Muhammed
M
Zhou
Wei
W
Jalisatgi
Satish S
SS
Kulleck
James G
JG
Zan
Jason A
JA
Hwang
Son-Jong
SJ
Bowman
Robert C
RC
Udovic
Terrence J
TJ