Synthesis and Rietveld crystal structure refinement of mackinawite, tetragonal FeS

Mackinawite, tetragonal FeS, has been synthesised by reacting iron with Na2S solutions. A Rietveld structure refinement of X-ray powder diffraction data, recorded using X-rays monochromated from synchrotron radiation with a wavelength of 0.6023 Angstrom, has been performed. The structure has been refined in the tetragonal space group, P4/nmm, and has the following cell parameters: a = 3.6735(4), c = 5.0328(7) Angstrom, V = 67.914(24) Angstrom(3). Our refinement shows that the FeS4 tetrahedron in mackinawite is almost perfectly regular, with a much smaller distortion than has been previously reported. An improved X-ray diffraction data set is provided.