Materials Data on Fe7S8 by Materials Project

Abstract

Fe7S8 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are seven inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Fe–S bond distances ranging from 2.23–2.39 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.43 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.19–2.45 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Fe–S bond distances ranging from 2.18–2.60 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.28–2.46 Å. In the sixth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Fe–S bond distances ranging from 2.23–2.80 Å. In the seventh Fe+2.29+ site, Fe+2.29+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.20–2.86 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the fifth S2- site, S2- is bonded to five Fe+2.29+ atoms to form a mixture of distorted edge and corner-sharing SFe5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Fe+2.29+ atoms. In the seventh S2- site, S2- is bonded to five Fe+2.29+ atoms to form a mixture of distorted edge and corner-sharing SFe5 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to six Fe+2.29+ atoms.