Materials Data on Ti5MnS10 by Materials Project
Ti2MnS4(TiS2)3 is trigonal omega-derived structured and 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 three TiS2 sheets oriented in the (0, 0, 1) direction. In the Ti2MnS4 sheet, Ti+3.60+ 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 (2.41 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 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti+3.60+ and three equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing STi3Mn3 pentagonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.60+ atoms. In each TiS2 sheet, Ti+3.60+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.44 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.60+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.60+ atoms.