Materials Data on Ba4Fe2S4I5 by Materials Project

Abstract

Ba4Fe2I5S4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to three equivalent S2- and six I1- atoms. There are one shorter (3.22 Å) and two longer (3.34 Å) Ba–S bond lengths. There are a spread of Ba–I bond distances ranging from 3.61–3.78 Å. Fe+2.50+ is bonded to four equivalent S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.25 Å. S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe+2.50+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms. In the second I1- site, I1- is bonded in a square co-planar geometry to four equivalent Ba2+ atoms.