Materials Data on CsFeCuS2 by Materials Project

Abstract

CsCuFeS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.59 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and edges with four equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.37 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with four equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.37 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Cs1+, two equivalent Fe2+, and two equivalent Cu1+ atoms.