Materials Data on Rb2Mo9S11 by Materials Project

Abstract

Rb2Mo9S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.07–3.53 Å. There are two inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ 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 2.40–2.63 Å. In the second Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.22+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.22+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Mo+2.22+ atoms.