Materials Data on Tl(V3S4)2 by Materials Project

Abstract

TlV6S8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. V+2.50+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.32–2.58 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent V+2.50+ and one Tl1+ atom. In the second S2- site, S2- is bonded to six equivalent V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.