Materials Data on Ta3SnS6 by Materials Project

Abstract

Ta3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. Sn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.88 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.33+ and one Sn2+ atom.