Materials Data on FeCuS2 by Materials Project

Abstract

CuFeS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are three shorter (2.27 Å) and three longer (2.35 Å) Fe–S bond lengths. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.37 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form distorted corner-sharing SFe3Cu tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Fe3+ and three equivalent Cu1+ atoms.