Materials Data on ZnCu2Sn(SeS)2 by Materials Project

Abstract

Cu2ZnSnS2Se2 is Clathrate-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra, corners with four equivalent ZnSe2S2 tetrahedra, and corners with four equivalent SnSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.44 Å. Both Cu–S bond lengths are 2.30 Å. Zn2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent SnSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.48 Å. Both Zn–S bond lengths are 2.39 Å. Sn4+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form SnSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Sn–Se bond lengths are 2.59 Å. Both Sn–S bond lengths are 2.50 Å. Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight equivalent SZnCu2Sn tetrahedra. S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SZnCu2Sn tetrahedra and corners with eight equivalent SeZnCu2Sn tetrahedra.