Refinement in crystal structure of MoSi2

Abstract

Abstract The crystal structure of MoSi2 was investigated using a synchrotron X-ray powder diffraction method. From the Rietveld analysis it was shown that MoSi2 had a tetragonal structure of the space group I4/mmm and the lattice parameters were a = 0.32064(2) nm and c = 0.78478(8) nm. The position of Si atoms in the 4e site was determined to be (0, 0, 0.3353). There was a small shift in the z position, as compared to the previously reported value, 0.3333. The electronic structure of MoSi2 was calculated by the DV-Xα molecular orbital method employing the refined structural parameters, and this showed that there was a strong covalent bond between Si atoms aligned along the c axis in MoSi2.