Compounds with the Marcasite Type Crystal Structure. IV. The Crystal Structure of FeSb2.

Abstract

The crystal structure of FeSb2, is redetermined at room temperature from three-dimensional single crystal X-ray data, and powder X-ray and neutron diffractometer data, by least squares refinements, and the results obtained by the various techniques are compared. The Hamilton test is applied in deciding between a number of possible structure models, including isotropic as well as anisotropic temperature factors for the atoms. The structure is essentially of the FeS2-m. The best values for the postional paramteres are: 2 Fe in position (a) with z=0 and 3 Sb in postion (c) with x=0.1881(1), y=0.35656(1), and z=0.0097(5). Both kinds of atoms appear to exhibit anisotropic thermal vibrations at room temperature.