Iron pyrites structure

Zeng Y. and Holzwarth N. A., Density-functional calculation of the electronic structure and equilibrium geometry of iron pyrite (FeS2), Phys. Rev. B50 (1994) pp. 8214-8220. 

Schlegel, A., and P. Wachter (1976). Optical properties, phonons and electronic structure of iron pyrite (FeSj). J. Phys. C9, 3363-69. 

An interesting distinction between iron(II) oxides and sulfides is that whereas FeO has an analogue in FeS, there is no peroxide analogue of Fe 2 (iron pyrites). The sulfide FeS is made by heating together the elements it is found in lunar rock samples and adopts an NiAs structure (Figure 15.10). Reaction of FeS with hydrochloric acid used to be a familiar laboratory synthesis of H2S (equation 16.37). Iron pyrites is Fe +(S2) and contains low-spin Fe(II) in a distorted NaCl structure. 

Schlegel A, Wachter P (1976) Optical properties, phonons, and electronic structure of iron pyrite (FeS2). J Phys C Sol State Phys 9 3363-3369... 

The first crystal structure to be detennined that had an adjustable position parameter was that of pyrite, FeS2 In this structure the iron atoms are at the comers and the face centres, but the sulphur atoms are further away than in zincblende along a different tln-eefold synnnetry axis for each of the four iron atoms, which makes the unit cell primitive. 

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