Materials Data on Fe2AsS3 by Materials Project
Fe2AsS3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S2- atoms to form distorted edge-sharing FeS5 square pyramids. There are a spread of Fe–S bond distances ranging from 2.22–2.25 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.23–2.28 Å. As2+ is bonded in a 1-coordinate geometry to one S2- atom. The As–S bond length is 2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Fe2+ and one As2+ atom to form corner-sharing SFe3As tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms.