Materials Data on Zn3(InS3)2 by Materials Project

Abstract

Zn3In2S6 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Zn3In2S6 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.57 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 InS6 octahedra and corners with nine ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.35 Å) and one longer (2.52 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with three equivalent InS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.25 Å) and three longer (2.40 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.62 Å) and three longer (2.69 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.51 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. 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 three equivalent Zn2+ and one In3+ atom to form corner-sharing SZn3In tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the sixth S2- site, S2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra.