Materials Data on Fe11S12 by Materials Project

Abstract

Fe11S12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eleven inequivalent Fe+2.18+ sites. In the first Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–S bond distances ranging from 2.23–2.43 Å. In the second Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Fe–S bond distances ranging from 2.18–2.39 Å. In the third Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Fe–S bond distances ranging from 2.23–2.62 Å. In the fourth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the fifth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Fe–S bond distances ranging from 2.20–2.39 Å. In the sixth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Fe–S bond distances ranging from 2.19–2.66 Å. In the seventh Fe+2.18+ site, Fe+2.18+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.11–2.29 Å. In the eighth Fe+2.18+ site, Fe+2.18+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.12–2.29 Å. In the ninth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Fe–S bond distances ranging from 2.21–2.47 Å. In the tenth Fe+2.18+ site, Fe+2.18+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–S bond distances ranging from 2.20–2.45 Å. In the eleventh Fe+2.18+ site, Fe+2.18+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.19–2.69 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.18+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.18+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to six Fe+2.18+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.18+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.18+ atoms.