Materials Data on K(Mo6S7)2 by Materials Project

Abstract

K(Mo6S7)2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (3.00 Å) and six longer (3.38 Å) K–S bond lengths. There are two inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.57 Å. In the second Mo+2.25+ site, Mo+2.25+ 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 2.40–2.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.25+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.25+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms.