Materials Data on FeBiSbS4 by Materials Project

Abstract

FeBiSbS4 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 2.19–2.36 Å. Bi3+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.23 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.58–3.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe2+, two equivalent Bi3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Bi3+ atoms.