Materials Data on Ga2NiS4 by Materials Project

Abstract

NiGa2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one NiGa2S4 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.41 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent NiS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.23 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 Ni2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SGaNi3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.