Materials Data on In2GaS4 by Materials Project

Abstract

In2GaS4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one In2GaS4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.72 Å) and three longer (2.74 Å) In–S bond lengths. In the second In+2.50+ site, In+2.50+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.50 Å) and three longer (2.53 Å) In–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.33 Å) and three longer (2.42 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.50+ atoms. In the second S2- site, S2- is bonded to three equivalent In+2.50+ and one Ga3+ atom to form distorted corner-sharing SIn3Ga trigonal pyramids. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In+2.50+ atoms.