Materials Data on Fe(SbS2)2 by Materials Project

Abstract

FeSb2S4 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.23–2.36 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.59–3.01 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.53–3.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Fe2+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Fe2+ and four Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three equivalent Sb3+ atoms.