Materials Data on Fe3S4 by Materials Project

Abstract

Fe3S4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe3S4 sheets oriented in the (1, 0, 0) direction. 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 a mixture of edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–S bond distances ranging from 2.17–2.34 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Fe–S bond distances ranging from 2.20–2.42 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.21–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Fe+2.67+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.67+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.67+ atoms.