Materials Data on Zn5Se4S by Materials Project
Zn5Se4S is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five 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 2.49 Å. The Zn–S bond length is 2.37 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 2.50 Å. All Zn–S bond lengths are 2.44 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Zn–Se bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.49 Å) Zn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with three equivalent SZn4 tetrahedra and corners with nine SeZn4 tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with three equivalent SZn4 tetrahedra and corners with nine SeZn4 tetrahedra. S2- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with six SeZn4 tetrahedra and corners with six equivalent SZn4 tetrahedra.