Materials Data on ZnCu2Ge(SeS)2 by Materials Project

Abstract

Cu2ZnGe(SeS)2 is Clathrate-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two 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 GeSe2S2 tetrahedra. There are one shorter (2.43 Å) and one longer (2.46 Å) Cu–Se bond lengths. Both Cu–S bond lengths are 2.30 Å. Zn2+ is bonded to two equivalent Se2- and two S2- atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent GeSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.50 Å. There are one shorter (2.34 Å) and one longer (2.39 Å) Zn–S bond lengths. Ge4+ is bonded to two equivalent Se2- and two S2- atoms to form GeSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both Ge–Se bond lengths are 2.42 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Ge–S bond lengths. Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form SeZnCu2Ge tetrahedra that share corners with four equivalent SeZnCu2Ge tetrahedra and corners with eight SZnCu2Ge tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form SZnCu2Ge tetrahedra that share corners with four equivalent SZnCu2Ge tetrahedra and corners with eight equivalent SeZnCu2Ge tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form SZnCu2Ge tetrahedra that share corners with four equivalent SZnCu2Ge tetrahedra and corners with eight equivalent SeZnCu2Ge tetrahedra.