Materials Data on Ta2Ni3S8 by Materials Project

Abstract

Ta2Ni3S8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with two equivalent NiS5 square pyramids, edges with two equivalent TaS6 pentagonal pyramids, and edges with two equivalent NiS5 square pyramids. There are a spread of Ta–S bond distances ranging from 2.41–2.49 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five S2- atoms to form NiS5 square pyramids that share corners with two equivalent TaS6 pentagonal pyramids, edges with two equivalent TaS6 pentagonal pyramids, and edges with two equivalent NiS5 square pyramids. There are four shorter (2.25 Å) and one longer (2.34 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four S2- atoms. All Ni–S bond lengths are 2.22 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Ni2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni2+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Ni2+ atoms.