Materials Data on Zn(GaS2)2 by Materials Project

Abstract

ZnGa2S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZnGa2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent ZnS6 octahedra. All Zn–S bond lengths are 2.51 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.21 Å) and three longer (2.38 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SZn3Ga trigonal pyramids.