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English

Vibrational spectra of Ca(BH4)2

Published inJournal of Physical Chemistry. C, vol. 112, no. 30, p. 11575-11579
Publication date2008
Abstract

IR and Raman data were obtained from α-, β-, and mixed (β,γ)-Ca(BH 4) 2 samples and from the deuterated β,γ phase mixture. The results obtained with α phase indicate that the DFT calculated values for the B−H stretching modes and the lattice vibrations are fairly close to the experimental values. The spectral behavior at temperatures around the transition to the β phase shows a continuous transition and suggests the presence of disorder caused by reorientational motions of the [BH 4] − ion in the β phase. The data indicate that there are more deformation bands observed for the mixed (β,γ) samples than for the α phase which indicates structural variations between the β and the γ phases.

Keywords
  • Borohydrides
  • Raman
  • IR
Research group
Citation (ISO format)
FICHTNER, M. et al. Vibrational spectra of Ca(BH4)2. In: Journal of Physical Chemistry. C, 2008, vol. 112, n° 30, p. 11575–11579. doi: 10.1021/jp801482b
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