Materials Data on Rb2Mo15S19 by Materials Project
Rb2Mo15S19 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 3.56–3.68 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to four S2- atoms to form MoS4 trigonal pyramids that share corners with three equivalent MoS6 octahedra, corners with two equivalent MoS5 square pyramids, corners with three equivalent MoS4 trigonal pyramids, an edgeedge with one MoS5 square pyramid, and a faceface with one MoS5 square pyramid. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Mo–S bond distances ranging from 2.29–2.43 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form distorted MoS5 square pyramids that share a cornercorner with one MoS6 octahedra, corners with two equivalent MoS4 trigonal pyramids, edges with four equivalent MoS5 square pyramids, an edgeedge with one MoS4 trigonal pyramid, and a faceface with one MoS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–S bond distances ranging from 2.41–2.75 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with two equivalent MoS5 square pyramids, corners with six equivalent MoS4 trigonal pyramids, and faces with two equivalent MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.43–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.40+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.40+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to six Mo+2.40+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Mo+2.40+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.40+ 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:
- 1273314
- Report Number(s):
- mp-566185
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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