Materials Data on Ga2FeS4 by Materials Project

Abstract

FeGa2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one FeGa2S4 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.48 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.22 Å) and three longer (2.35 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaFe3 trigonal pyramids. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.