Materials Data on Rb4(Mo7Se8)3 by Materials Project

Rb4(Mo7Se8)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four 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 3.62–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.64–3.99 Å. In the third 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 3.63–3.92 Å. In the fourth 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 3.63–3.92 Å. There are seven inequivalent Mo+2.10+ sites. In the first Mo+2.10+ site, Mo+2.10+ 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 2.55–2.71 Å. In the second Mo+2.10+ site, Mo+2.10+ 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 2.54–2.70 Å. In the third Mo+2.10+ site, Mo+2.10+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.72 Å. In the fourth Mo+2.10+ site, Mo+2.10+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the fifth Mo+2.10+ site, Mo+2.10+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the sixth Mo+2.10+ site, Mo+2.10+ 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 2.55–2.71 Å. In the seventh Mo+2.10+ site, Mo+2.10+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo+2.10+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.10+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.10+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.10+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.10+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.10+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.10+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.10+ atoms. In the ninth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.10+ atoms. In the tenth Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.10+ atoms.