Materials Data on Ti3S4 by Materials Project

Ti3S4 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ti3S4 sheet oriented in the (0, 0, 1) direction. there are two 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 distorted corner and edge-sharing TiS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.42 Å) and three longer (2.53 Å) Ti–S bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+2.67+ atoms. In the second S2- site, S2- is bonded to six Ti+2.67+ atoms to form a mixture of corner and edge-sharing STi6 octahedra. The corner-sharing octahedral tilt angles are 0°.