Materials Data on Ti(NbS2)4 by Materials Project

Abstract

Ti(NbS2)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ti–S bond lengths are 2.45 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent TiS6 octahedra. All Nb–S bond lengths are 2.51 Å. In the second Nb3+ site, Nb3+ is bonded to six S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with four equivalent TiS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.46 Å) and four longer (2.53 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Nb3+ atoms.