U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K9(Mo6S7)8 by Materials Project
Abstract
K9(Mo6S7)8 is alpha Pu-derived structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to nine S atoms. There are a spread of K–S bond distances ranging from 3.51–3.76 Å. In the second K site, K is bonded in a 4-coordinate geometry to four S atoms. There are one shorter (2.65 Å) and three longer (2.74 Å) K–S bond lengths. In the third K site, K is bonded in a distorted linear geometry to eight S atoms. There are a spread of K–S bond distances ranging from 2.88–3.77 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to nine S atoms. There are six shorter (3.38 Å) and three longer (3.53 Å) K–S bond lengths. In the fifth K site, K is bonded in a hexagonal planar geometry to six equivalent S atoms. All K–S bond lengths are 3.54 Å. There are eight inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.55 Å. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-676601
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; K9(Mo6S7)8; K-Mo-S
- OSTI Identifier:
- 1283113
- DOI:
- https://doi.org/10.17188/1283113
Citation Formats
The Materials Project. Materials Data on K9(Mo6S7)8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283113.
The Materials Project. Materials Data on K9(Mo6S7)8 by Materials Project. United States. doi:https://doi.org/10.17188/1283113
The Materials Project. 2020.
"Materials Data on K9(Mo6S7)8 by Materials Project". United States. doi:https://doi.org/10.17188/1283113. https://www.osti.gov/servlets/purl/1283113. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283113,
title = {Materials Data on K9(Mo6S7)8 by Materials Project},
author = {The Materials Project},
abstractNote = {K9(Mo6S7)8 is alpha Pu-derived structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to nine S atoms. There are a spread of K–S bond distances ranging from 3.51–3.76 Å. In the second K site, K is bonded in a 4-coordinate geometry to four S atoms. There are one shorter (2.65 Å) and three longer (2.74 Å) K–S bond lengths. In the third K site, K is bonded in a distorted linear geometry to eight S atoms. There are a spread of K–S bond distances ranging from 2.88–3.77 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to nine S atoms. There are six shorter (3.38 Å) and three longer (3.53 Å) K–S bond lengths. In the fifth K site, K is bonded in a hexagonal planar geometry to six equivalent S atoms. All K–S bond lengths are 3.54 Å. There are eight inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.55 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Mo–S bond distances ranging from 2.36–2.70 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.39–2.92 Å. In the fourth Mo site, Mo is bonded in a 4-coordinate geometry to six S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.97 Å. In the fifth Mo site, Mo is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the sixth Mo site, Mo is bonded in a 2-coordinate geometry to six S atoms. There are a spread of Mo–S bond distances ranging from 2.44–3.11 Å. In the seventh Mo site, Mo is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.34–2.47 Å. In the eighth Mo site, Mo is bonded to four S atoms to form distorted corner-sharing MoS4 trigonal pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. There are twelve inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the second S site, S is bonded in a 6-coordinate geometry to two K and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to one K and three Mo atoms. In the fourth S site, S is bonded in a 4-coordinate geometry to two equivalent K and three Mo atoms. In the fifth S site, S is bonded in a 4-coordinate geometry to one K and three Mo atoms. In the sixth S site, S is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the seventh S site, S is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the eighth S site, S is bonded in a 7-coordinate geometry to one K and six Mo atoms. In the ninth S site, S is bonded in a 6-coordinate geometry to six Mo atoms. In the tenth S site, S is bonded in a distorted rectangular see-saw-like geometry to one K and three equivalent Mo atoms. In the eleventh S site, S is bonded in a 4-coordinate geometry to one K and three equivalent Mo atoms. In the twelfth S site, S is bonded in a 7-coordinate geometry to one K and six Mo atoms.},
doi = {10.17188/1283113},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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