Hydrogen dynamics in β-Mg(BH4)2 on the picosecond timescale

Abstract

A quasielastic neutron scattering study on β-Mg(BH₄)₂ has been performed to investigate the hydrogen dynamics on the picosecond time-scale. Both vibrational and rotational motions of the [BH₄]⁻ tetrahedra contribute to the signal at low energy transfers. A comprehensive analysis of the elastic and quasielastic incoherent structure factors allowed the separation of different parts. Below 200 K, vibrations and rotations (around the C₂ or C₃ symmetry axis of the [BH₄]⁻ tetrahedra) are well separated. Above that temperature, a transition is observed in the vibrational part, and the spectral weight is shifted towards the quasielastic region. The dynamic transition is not accompanied by any structural phase change but we suggest that it is correlated with the anomalous thermal expansion that has been reported for β-Mg(BH₄)₂ [Filinchuk, et al., Chem. Mater., 2009, 21, 925].