Materials Data on ZnSnS3 by Materials Project

Abstract

ZnSnS3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent S2- atoms to form distorted ZnS6 octahedra that share corners with three equivalent SnS6 octahedra, corners with six equivalent ZnS6 octahedra, edges with three equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are three shorter (2.44 Å) and three longer (2.66 Å) Zn–S bond lengths. Sn4+ is bonded to six equivalent S2- atoms to form distorted SnS6 octahedra that share corners with three equivalent ZnS6 octahedra, corners with six equivalent SnS6 octahedra, edges with three equivalent ZnS6 octahedra, and a faceface with one ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are three shorter (2.54 Å) and three longer (2.68 Å) Sn–S bond lengths. S2- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SZn2Sn2 trigonal pyramids.