Materials Data on Ta3CoS6 by Materials Project

Abstract

Ta3CoS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta+3.67+ sites. In the first Ta+3.67+ site, Ta+3.67+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent CoS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Ta–S bond lengths are 2.47 Å. In the second Ta+3.67+ site, Ta+3.67+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent CoS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.47 Å) and three longer (2.49 Å) Ta–S bond lengths. Co1+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Co–S bond lengths are 2.38 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.67+ and one Co1+ atom.