Materials Data on Fe3S4 by Materials Project

Abstract

Fe3S4 is Hausmannite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six FeS6 octahedra. There are four shorter (2.33 Å) and two longer (2.34 Å) Fe–S bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.29 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are one shorter (2.15 Å) and three longer (2.17 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing SFe4 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.