Materials Data on ZnGa4S7 by Materials Project

Abstract

ZnGa4S7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.38 Å) Zn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.37 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Ga3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Zn2+ and two equivalent Ga3+ atoms.