Materials Data on Fe3S4 by Materials Project

Abstract

Fe3S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Fe3S4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.25 Å) and three longer (2.38 Å) Fe–S bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.67+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms.