Materials Data on Zn2SeS by Materials Project

Abstract

Zn2SeS is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing ZnSe3S tetrahedra. All Zn–Se bond lengths are 2.45 Å. The Zn–S bond length is 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing ZnSeS3 tetrahedra. The Zn–Se bond length is 2.49 Å. All Zn–S bond lengths are 2.40 Å. Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with six equivalent SeZn4 tetrahedra and corners with six equivalent SZn4 tetrahedra. S2- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with six equivalent SeZn4 tetrahedra and corners with six equivalent SZn4 tetrahedra.