Crystal and electronic structure of the new compound ZrCuSn2

The new compound ZrCuSn2 was obtained using the are-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)Angstrom, c=9.225(3)Angstrom). The electronic structure of ZrCuSn2 was calculated by the Korringa-Kohn-Rostoker method. From I-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 E-F. Both experiment and calculation confirm the metallic properties as well as the absence of magnetic polarisation for ZrCuSn2. (C) 1998 Elsevier Science S.A.