Materials Data on Rb5Mo27Se31 by Materials Project

Abstract

Rb5Mo27Se31 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three 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 3.61–3.90 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 3.62–3.91 Å. In the third 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 3.62–3.98 Å. There are five inequivalent Mo+2.11+ sites. In the first Mo+2.11+ site, Mo+2.11+ 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 second Mo+2.11+ site, Mo+2.11+ 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 third Mo+2.11+ site, Mo+2.11+ 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 fourth Mo+2.11+ site, Mo+2.11+ 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 fifth Mo+2.11+ site, Mo+2.11+ 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. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.11+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.11+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.11+ atoms. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo+2.11+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.11+ atoms.