Materials Data on Ti2V2GaS8 by Materials Project

Abstract

Ti2V2GaS8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent VS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.34–2.61 Å. V+2.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent TiS6 octahedra. There are a spread of V–S bond distances ranging from 2.35–2.53 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent TiS6 octahedra and corners with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are two shorter (2.31 Å) and two longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one V+2.50+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent V+2.50+ atoms. In the third S2- site, S2- is bonded to two equivalent Ti4+, one V+2.50+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi2VGa tetrahedra. In the fourth S2- site, S2- is bonded to one Ti4+, two equivalent V+2.50+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STiV2Ga tetrahedra.