Materials Data on Ta2Pt3S8 by Materials Project
Ta2Pt3S8 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 PtS5 square pyramids, edges with two equivalent TaS6 pentagonal pyramids, and edges with two equivalent PtS5 square pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to five S2- atoms to form PtS5 square pyramids that share corners with two equivalent TaS6 pentagonal pyramids, edges with two equivalent TaS6 pentagonal pyramids, and edges with two equivalent PtS5 square pyramids. There are a spread of Pt–S bond distances ranging from 2.37–2.54 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Pt–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Pt2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt2+ atoms.