Materials Data on K2Mo15S19 by Materials Project
K2Mo15S19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.79 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ 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 2.43–2.48 Å. In the second Mo+2.40+ site, Mo+2.40+ 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 2.42–2.64 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.41 Å) and two longer (2.48 Å) Mo–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.40+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Mo+2.40+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and four Mo+2.40+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.40+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to one K1+ and three equivalent 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:
- 1267637
- Report Number(s):
- mp-553922
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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