X-ray powder diffraction and ⁵⁷Fe Mössbauer spectroscopy study on Fe_0.47NbS₂

The crystal structure of Fe_0.47NbS₂ was refined using X-ray powder diffraction. Fe_0.47NbS₂ crystallises in the space group P6₃22 with the unit cell parameters a = 5.7905(2) Å and c = 12.3891(2) Å. The NbS₂ sublattice of Fe_0.47NbS₂ is similar to 2H-NbS₂. The niobium atoms are coordinated trigonal prismatically by sulfur atoms. Sandwiches of NbS₂ are stacked onto each other along the c direction, separated by van-der-Waals gaps. The iron atoms are located inside the van-der-Waals gaps on three symmetrically nonequivalent positions. The distribution over these three positions is not uniform. The valence state of the iron atoms was investigated by Mössbauer spectroscopy. The Mössbauer spectroscopy shows that the iron is predominantly ferric and high spin, but a minor part is low spin.