Materials Data on FeS by Materials Project

Abstract

FeS is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Fe–S bond distances ranging from 2.27–2.50 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Fe–S bond distances ranging from 2.27–2.53 Å. In the third Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Fe–S bond distances ranging from 2.25–2.42 Å. In the fourth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Fe–S bond distances ranging from 2.28–2.51 Å. In the fifth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Fe–S bond distances ranging from 2.28–2.51 Å. In the sixth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Fe–S bond distances ranging from 2.25–2.43 Å. In the seventh Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Fe–S bond distances ranging from 2.27–2.53 Å. In the eighth Fe2+ site, Fe2+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Fe–S bond distances ranging from 2.27–2.51 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms.