Materials Data on Tl(Mo3S4)2 by Materials Project

Abstract

Tl(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.90 Å) and six longer (3.25 Å) Tl–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.50+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Tl1+ atom.