CuFeS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with eight equivalent Fe(1)S4 tetrahedra. S(1) is bonded to two equivalent Fe(1) and two equivalent Cu(1) atoms to form corner-sharing SFe2Cu2 tetrahedra.
CuFeS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Fe(1) is bonded to four equivalent S(1) atoms to form FeS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra and corners with eight equivalent Cu(1)S4 tetrahedra. All Fe(1)-S(1) bond lengths are 2.23 Å. Cu(1) is bonded to four equivalent S(1) atoms to form CuS4 tetrahedra that share corners with four equivalent Cu(1)S4 tetrahedra and corners with eight equivalent Fe(1)S4 tetrahedra. All Cu(1)-S(1) bond lengths are 2.28 Å. S(1) is bonded to two equivalent Fe(1) and two equivalent Cu(1) atoms to form corner-sharing SFe2Cu2 tetrahedra.