Materials Data on Zn5SeS4 by Materials Project

Abstract

Zn5SeS4 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form corner-sharing ZnSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.44 Å. Both Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. Se2- is bonded to four equivalent Zn2+ atoms to form SeZn4 tetrahedra that share corners with four equivalent SeZn4 tetrahedra and corners with eight equivalent SZn4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with four equivalent SeZn4 tetrahedra and corners with eight SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.