Materials Data on AlCuS2 by Materials Project

Abstract

CuAlS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. 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 AlS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent AlS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Al–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Cu1+ and two equivalent Al3+ atoms to form corner-sharing SAl2Cu2 tetrahedra.