Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Structural Behavior of Li2B10H10



Hui Wu, Wan Si NMN Tang, Vitalie Stavila, Wei Zhou, John J. Rush, Terrence J. Udovic


Based on x-ray and neutron powder diffraction, first-principles calculations, and neutron vibrational spectroscopy, Li2B10H10 was found to exhibit atypical hexagonal-close-packed symmetry to best stabilize the ionic packing of the relatively small Li+ cations and large ellipsoidal B10H102- anions. Moreover, differential scanning calorimetry suggested that Li2B10H10, similar to its polyhedral cousin Li2B12H12, undergoes an order-disorder phase transition near 630 K, albeit one rapidly leading to an additional irreversible transformation to an unknown amorphous-like state. These results provide further valuable structural information pertinent to understanding better the possible reaction pathways associated with LiBH4 dehydrogenation/rehydrogenation.
Journal of Physical Chemistry C


decahydro-closo-decaborates, density functional theory, diffraction, hydrogen storage, Li2B10H10, lithium borohydrides, neutron diffraction, neutron vibrational spectroscopy, x-ray diffraction


Wu, H. , Tang, W. , Stavila, V. , Zhou, W. , Rush, J. and Udovic, T. (2015), Structural Behavior of Li<sub>2</sub>B<sub>10</sub>H<sub>10</sub>, Journal of Physical Chemistry C, [online], (Accessed May 27, 2024)


If you have any questions about this publication or are having problems accessing it, please contact

Created March 1, 2015, Updated October 12, 2021