Materials Data on Ba3FeS5 by Materials Project

Abstract

Ba3FeS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.58 Å. Fe3+ is bonded in a tetrahedral geometry to four S+1.80- atoms. There are a spread of Fe–S bond distances ranging from 2.17–2.20 Å. There are four inequivalent S+1.80- sites. In the first S+1.80- site, S+1.80- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the third S+1.80- site, S+1.80- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fourth S+1.80- site, S+1.80- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom.