Materials Data on Ti4MnS8 by Materials Project

Ti2MnS4(TiS2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ti2MnS4 sheet oriented in the (0, 0, 1) direction and two TiS2 sheets oriented in the (0, 0, 1) direction. In the Ti2MnS4 sheet, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.42 Å) and three longer (2.52 Å) Ti–S bond lengths. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent MnS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Mn–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti+3.50+ and three equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing STi3Mn3 pentagonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms. In each TiS2 sheet, Ti+3.50+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.44 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+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.