Materials Data on Fe7S8 by Materials Project

Abstract

Fe7S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen 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 46–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.51 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 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 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 45–55°. There are a spread of Fe–S bond distances ranging from 2.16–2.55 Å. In the fourth 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 45–55°. There are a spread of Fe–S bond distances ranging from 2.17–2.55 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 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the sixth 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 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.51 Å. In the seventh 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 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.55 Å. In the eighth 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 49–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.32 Å. In the ninth 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 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.50 Å. In the tenth 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 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the eleventh 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 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.50 Å. In the twelfth 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 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the thirteenth 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 48–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.32 Å. In the fourteenth 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 45–55°. There are a spread of Fe–S bond distances ranging from 2.17–2.56 Å. There are sixteen 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 6-coordinate geometry to six Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms.