Materials Data on Ti3S4 by Materials Project

Abstract

Ti3S4 is MAX Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Ti3S4 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.42 Å) and three longer (2.54 Å) Ti–S bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are three shorter (2.38 Å) and three longer (2.58 Å) Ti–S bond lengths. In the third Ti+2.67+ site, Ti+2.67+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.43 Å) and three longer (2.46 Å) Ti–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ti+2.67+ atoms to form a mixture of distorted edge and corner-sharing STi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 6°. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+2.67+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+2.67+ atoms. In the fourth S2- site, S2- is bonded to six Ti+2.67+ atoms to form a mixture of edge and corner-sharing STi6 octahedra.