Materials Data on Zn(GaS2)2 by Materials Project

Abstract

ZnGa2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.87 Å) and four longer (2.89 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.83 Å) and four longer (2.99 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.72–3.14 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Zn2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Zn2+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to two Zn2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SZn2Ga2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Zn2+ and two Ga3+ atoms.