Materials Data on Zn(GaS2)2 by Materials Project

Abstract

ZnGa2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (2.97 Å) Zn–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.35 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Zn2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Zn2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SZn2Ga2 trigonal pyramids.