Materials Data on Zn(GaS2)2 by Materials Project

Abstract

ZnGa2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with four equivalent ZnS6 octahedra, corners with four equivalent GaS6 octahedra, corners with four equivalent GaS4 tetrahedra, edges with two equivalent GaS6 octahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Zn–S bond distances ranging from 2.51–2.67 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS6 octahedra, corners with four equivalent ZnS6 octahedra, an edgeedge with one ZnS6 octahedra, and edges with two equivalent GaS6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Ga–S bond distances ranging from 2.26–2.31 Å. In the second Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with four equivalent ZnS6 octahedra, corners with two equivalent GaS4 tetrahedra, edges with two equivalent ZnS6 octahedra, edges with two equivalent GaS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ga–S bond distances ranging from 2.48–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Zn2+ and three Ga3+ atoms to form distorted corner-sharing SZnGa3 tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Ga3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Zn2+ and two Ga3+ atoms.