Materials Data on FeCuS2 by Materials Project

Abstract

CuFeS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one CuFeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra and edges with three equivalent CuS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.30 Å) Fe–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent CuS4 tetrahedra and edges with three equivalent FeS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.42 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe3+ and three equivalent Cu1+ atoms to form distorted SFeCu3 tetrahedra that share corners with six equivalent SFeCu3 tetrahedra and edges with three equivalent SFe3Cu tetrahedra. In the second S2- site, S2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form distorted SFe3Cu tetrahedra that share corners with six equivalent SFe3Cu tetrahedra and edges with three equivalent SFeCu3 tetrahedra.