Raman and NMR spectroscopic and theoretical investigations of the cubic laves-phases REAl (RE = Sc, Y, La, Yb, Lu)

The cubic Laves-phase aluminides REAl 2 with RE = Sc, Y, La, Yb and Lu were prepared from the elements by arc-melting or using refractory metal ampoules and induction heating. They all crystallize in the cubic crystal system with space group Fd 3&cmb.macr; m and adopt the MgCu 2 type structure. The title compounds were characterized by powder X-ray diffraction and spectroscopically investigated using Raman and 27 Al and in the case of ScAl 2 by 45 Sc solid-state MAS NMR. In both, the Raman and NMR spectra, the aluminides exhibit only one signal due to the crystal structure. DFT calculations were used to calculate Bader charges illustrating the charge transfer in these compounds along with NMR parameters and densities of states. Finally, the bonding situation was assessed by means of ELF calculations rendering these compounds aluminides with positively charged RE δ + cations embedded in an [Al 2 ] δ − polyanion. The REAl 2 series was characterized by solid-state NMR and Raman experiments. The spectroscopic data was correlated to the XRD measurements and the DFT calculations, gaining an insight into bonding, charge distribution and the strain.