Materials Data on FeS by Materials Project

Abstract

FeS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with five equivalent FeS5 trigonal bipyramids, edges with two equivalent FeS6 octahedra, and edges with two equivalent FeS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Fe–S bond distances ranging from 2.23–2.58 Å. In the second Fe2+ site, Fe2+ is bonded to five S2- atoms to form distorted FeS5 trigonal bipyramids that share corners with five equivalent FeS6 octahedra, corners with four equivalent FeS5 trigonal bipyramids, and edges with two equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Fe–S bond distances ranging from 2.14–2.25 Å. In the third Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Fe–S bond distances ranging from 2.16–2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five 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.