Materials Data on Fe4Sb3 by Materials Project
Fe4Sb3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 5-coordinate geometry to two Fe+2.25+ and three equivalent Sb3- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Fe–Fe bond lengths. All Fe–Sb bond lengths are 2.61 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded in a 8-coordinate geometry to two Fe+2.25+ and six Sb3- atoms. The Fe–Fe bond length is 2.48 Å. There are three shorter (2.66 Å) and three longer (2.68 Å) Fe–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent Fe+2.25+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Fe+2.25+ atoms.