Materials Data on In5S8 by Materials Project

Abstract

In5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S+1.88- atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.60 Å) and three longer (2.71 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four equivalent S+1.88- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All In–S bond lengths are 2.53 Å. There are two inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a distorted T-shaped geometry to three equivalent In3+ atoms. In the second S+1.88- site, S+1.88- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra.