Materials Data on Ti4GaS8 by Materials Project

Abstract

Ti4GaS8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti+3.25+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.56 Å) Ti–S bond lengths. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ga–S bond lengths are 2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ti+3.25+ atoms. In the second S2- site, S2- is bonded to three equivalent Ti+3.25+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing STi3Ga tetrahedra.