Materials Data on K3FeS3 by Materials Project
K3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.75 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.49 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.77 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.27 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Fe3+ atom.