Materials Data on Zn2Ga2S5 by Materials Project

Abstract

Zn2Ga2S5 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Zn2Ga2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.29 Å) and one longer (2.56 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GaS6 octahedra, corners with three equivalent GaS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.24 Å) and three longer (2.36 Å) Zn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent GaS6 octahedra. There are three shorter (2.47 Å) and three longer (2.57 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six equivalent GaS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.34 Å) Ga–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form distorted SZnGa3 trigonal pyramids that share corners with six SZn3Ga tetrahedra, corners with six equivalent SZnGa3 trigonal pyramids, and edges with three equivalent SZnGa3 tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing SZnGa3 tetrahedra. In the fifth S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SZn3Ga tetrahedra that share corners with six equivalent SZn3Ga tetrahedra and corners with three equivalent SZnGa3 trigonal pyramids.