Materials Data on Zn2GeS3 by Materials Project

Abstract

Zn2GeS3 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.45 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.45 Å) Zn–S bond lengths. Ge2+ is bonded to four S2- atoms to form distorted GeS4 tetrahedra that share corners with six ZnS4 tetrahedra and corners with six equivalent GeS4 tetrahedra. There are three shorter (2.56 Å) and one longer (3.00 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Zn2+ and one Ge2+ atom to form corner-sharing SZn3Ge tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Ge2+ atoms to form distorted corner-sharing SZnGe3 tetrahedra.