Materials Data on FeCu3S4 by Materials Project

Abstract

Cu3FeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Fe–S bond lengths are 2.20 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CuS4 tetrahedra. All Cu–S bond lengths are 2.27 Å. S2- is bonded to one Fe3+ and three Cu+1.67+ atoms to form corner-sharing SFeCu3 tetrahedra.