Materials Data on Zn(InS2)2 by Materials Project

Abstract

ZnIn2S4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one ZnIn2S4 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three InS6 octahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Zn–S bond distances ranging from 2.36–2.42 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are two shorter (2.63 Å) and four longer (2.67 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 InS6 octahedra, corners with two equivalent InS4 tetrahedra, and corners with four equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of In–S bond distances ranging from 2.45–2.57 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and edges with six InS6 octahedra. There are two shorter (2.64 Å) and four longer (2.68 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one In3+ atom. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SZnIn3 trigonal pyramids.