Materials Data on FeCuS2 by Materials Project

Abstract

CuFeS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.23 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Fe3+ and two equivalent Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.