Structural Behavior of Li2B10H10

Published

March 2, 2015

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 B₁₀H₁₀^2- 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

Pub Type

Journals

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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 Li₂B₁₀H₁₀, Journal of Physical Chemistry C, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=917579 (Accessed October 11, 2025)