Materials Data on TlCuS2 by Materials Project

Abstract

CuTlS2 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 TlS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. Tl3+ is bonded to four equivalent S2- atoms to form TlS4 tetrahedra that share corners with four equivalent TlS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Tl–S bond lengths are 2.64 Å. S2- is bonded to two equivalent Cu1+ and two equivalent Tl3+ atoms to form corner-sharing STl2Cu2 tetrahedra.