Materials Data on Rb2Mo9Se10 by Materials Project

Rb2Mo9Se10 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.65–4.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.61–3.89 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the second Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.72 Å. In the third Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo2+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo2+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo2+ atoms.