CsCuFeS2 crystallizes in the tetragonal I-4m2 space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. 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 edges with four 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 edges with four equivalent Fe(1)S4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent Cs(1), two equivalent Fe(1), and two equivalent Cu(1) atoms.
CsCuFeS2 crystallizes in the tetragonal I-4m2 space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent S(1) atoms. All Cs(1)-S(1) bond lengths are 3.59 Å. 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 edges with four equivalent Cu(1)S4 tetrahedra. All Fe(1)-S(1) bond lengths are 2.37 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 edges with four equivalent Fe(1)S4 tetrahedra. All Cu(1)-S(1) bond lengths are 2.37 Å. S(1) is bonded in a 8-coordinate geometry to four equivalent Cs(1), two equivalent Fe(1), and two equivalent Cu(1) atoms.