Vibrational Spectra of Ca(BH4)2

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