Materials Data on Zn4InS6 by Materials Project

Abstract

Zn4InS6 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zn4InS6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S+1.83- 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 57°. There are one shorter (2.35 Å) and three longer (2.36 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S+1.83- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.42 Å) Zn–S bond lengths. In3+ is bonded to six equivalent S+1.83- atoms to form InS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.64 Å. There are three inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted SZnIn3 trigonal pyramids that share corners with three equivalent SZn4 tetrahedra, corners with nine equivalent SZnIn3 trigonal pyramids, and edges with three equivalent SZnIn3 trigonal pyramids. In the second S+1.83- site, S+1.83- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with six equivalent SZn4 tetrahedra and corners with three equivalent SZnIn3 trigonal pyramids. In the third S+1.83- site, S+1.83- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.