Crystal and electronic structure of the new compound ZrCuSn2

The new compound ZrCuSn2 was obtained using the arc-melting technique. Its crystal structure was determined from single-crystal X-ray diffraction data and was found to belong to the ZrCuSi2-type (space group P4/nmm, a=4.1350(7) A, c=9.225(3) A). The electronic structure of ZrCuSn2 was calculated by the Korringa-Kohn-Rostoker method. From l-decomposed densities of states we observe that d-states on the zirconium atoms (mostly) and p-states on the tin atoms contribute to bands near the Fermi level. Conversely, d-states on the copper atoms are localized approximately 0.3 Ry below EF. Both experiment and calculation confirm the metallic properties as well as the absence of magnetic polarisation for ZrCuSn2. (orig.)