Materials Data on Ti(NbS2)3 by Materials Project

Ti(NbS2)3 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ti–S bond lengths are 2.47 Å. There are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent TiS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. All Nb–S bond lengths are 2.50 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent TiS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.50 Å) and three longer (2.51 Å) Nb–S bond lengths. S2- is bonded to one Ti4+ and three Nb+2.67+ atoms to form a mixture of distorted corner, edge, and face-sharing STiNb3 trigonal pyramids.