Materials Data on Sn(Mo3S4)2 by Materials Project

Abstract

SnMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. Sn4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.78 Å) and six longer (3.13 Å) Sn–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 Mo2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo2+ and one Sn4+ atom.