Materials Data on Ga4GeS4 by Materials Project

Abstract

Ga4GeS4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to one Ge and three equivalent S atoms to form distorted corner-sharing GaGeS3 tetrahedra. The Ga–Ge bond length is 2.48 Å. All Ga–S bond lengths are 2.39 Å. In the second Ga site, Ga is bonded to one Ge and three S atoms to form distorted corner-sharing GaGeS3 tetrahedra. The Ga–Ge bond length is 2.52 Å. There are two shorter (2.34 Å) and one longer (2.37 Å) Ga–S bond lengths. Ge is bonded in a tetrahedral geometry to four Ga atoms. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent Ga atoms. In the second S site, S is bonded in a trigonal non-coplanar geometry to three Ga atoms.