Dynamical properties of lithium borohydride – ammine composite LiBH4·NH3: A nuclear magnetic resonance study

R. V. Skoryunov, O. A. Babanova, A. V. Soloninin, J. B. Grinderslev, A. V. Skripov*, T. R. Jensen

*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Abstract

The lithium borohydride – ammine composite LiBH4·NH3 exhibits a high hydrogen density and combines [BH4] anions and neutral NH3 molecules within the common crystal structure. To study the dynamical properties of this compound, we have measured the 1H, 11B, and 7Li nuclear magnetic resonance (NMR) spectra and spin-lattice relaxation rates over the temperature range of 18 – 293 K. Our measurements have revealed a coexistence of four types of BH4 reorientational jump processes with different activation energies. One of these processes corresponds to extremely fast BH4 reorientations with the jump rate reaching ~108 s−1 already at 95 K; this fast process is characterized by the activation energy of 78(2) meV. The local coordination of [BH4] anions in LiBH4·NH3 suggests that the fastest process is represented by rotations around a single 3-fold symmetry axis of the BH4 tetrahedron. The slower processes characterized by the activation energies of 152(5) meV, 216(7) meV, and 297(10) meV may be attributed to reorientations around other symmetry axes of the BH4 tetrahedron. In the studied temperature range up to 293 K, we have not found any signs of diffusive Li+ jumps in LiBH4·NH3 at the frequency scale of ~104 s−1 or higher.

Original languageEnglish
Article number162446
JournalJournal of Alloys and Compounds
Volume894
Number of pages6
ISSN0925-8388
DOIs
Publication statusPublished - Feb 2022

Keywords

  • A. Energy storage materials
  • C. Diffusion
  • D. Nuclear resonances

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