Materials Data on Rb6Mo27S31 by Materials Project
Rb6Mo27S31 crystallizes in the trigonal R-3c 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 S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.51–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.48–3.56 Å. There are five inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four S2- atoms. There are three shorter (2.48 Å) and one longer (2.59 Å) Mo–S bond lengths. In the second Mo+2.07+ site, Mo+2.07+ 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 2.41–2.65 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.50–2.60 Å. In the fourth Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.43 Å) and two longer (2.48 Å) Mo–S bond lengths. In the fifth Mo+2.07+ site, Mo+2.07+ 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 2.40–2.61 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Mo+2.07+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.07+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.07+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.07+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.07+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.07+ atoms. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.07+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1653755
- Report Number(s):
- mp-1201941
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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