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Structural Behavior of Li2B10H10

Published

Author(s)

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

Abstract

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.
Citation
Journal of Physical Chemistry C
Volume
119

Keywords

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

Citation

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], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=917579 (Accessed May 27, 2024)

Issues

If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.

Created March 1, 2015, Updated October 12, 2021