Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on KMo6S7 by Materials Project

Abstract

KMo6S7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.03–3.43 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.44 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.03–3.41 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.62 Å. There are twenty-four inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. In the second Mo+2.17+ site, Mo+2.17+ 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 rangingmore » from 2.41–2.66 Å. In the third Mo+2.17+ site, Mo+2.17+ 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 2.39–2.68 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.57 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the sixth Mo+2.17+ site, Mo+2.17+ 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 2.39–2.66 Å. In the seventh Mo+2.17+ site, Mo+2.17+ 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 2.38–2.64 Å. In the eighth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the tenth Mo+2.17+ site, Mo+2.17+ 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 2.39–2.67 Å. In the eleventh Mo+2.17+ site, Mo+2.17+ 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 2.41–2.66 Å. In the twelfth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.58 Å. In the thirteenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the fourteenth Mo+2.17+ site, Mo+2.17+ 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 2.41–2.66 Å. In the fifteenth Mo+2.17+ site, Mo+2.17+ 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 2.39–2.67 Å. In the sixteenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.58 Å. In the seventeenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.43–2.57 Å. In the eighteenth Mo+2.17+ site, Mo+2.17+ 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 2.39–2.65 Å. In the nineteenth Mo+2.17+ site, Mo+2.17+ 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 2.38–2.65 Å. In the twentieth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twenty-first Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. In the twenty-second Mo+2.17+ site, Mo+2.17+ 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 2.38–2.66 Å. In the twenty-third Mo+2.17+ site, Mo+2.17+ 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 2.41–2.67 Å. In the twenty-fourth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms.« less

Publication Date:
Other Number(s):
mp-1173095
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; K-Mo-S; KMo6S7; crystal structure
OSTI Identifier:
1686676
DOI:
https://doi.org/10.17188/1686676

Citation Formats

Materials Data on KMo6S7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1686676.
Copy to clipboard
Materials Data on KMo6S7 by Materials Project. United States. doi:https://doi.org/10.17188/1686676
Copy to clipboard
2019. "Materials Data on KMo6S7 by Materials Project". United States. doi:https://doi.org/10.17188/1686676. https://www.osti.gov/servlets/purl/1686676. Pub date:Thu Jan 10 23:00:00 EST 2019
Copy to clipboard
@article{osti_1686676,
title = {Materials Data on KMo6S7 by Materials Project},
abstractNote = {KMo6S7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.03–3.43 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.44 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.03–3.41 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.62 Å. There are twenty-four inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. In the second Mo+2.17+ site, Mo+2.17+ 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 2.41–2.66 Å. In the third Mo+2.17+ site, Mo+2.17+ 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 2.39–2.68 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.57 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the sixth Mo+2.17+ site, Mo+2.17+ 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 2.39–2.66 Å. In the seventh Mo+2.17+ site, Mo+2.17+ 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 2.38–2.64 Å. In the eighth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the tenth Mo+2.17+ site, Mo+2.17+ 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 2.39–2.67 Å. In the eleventh Mo+2.17+ site, Mo+2.17+ 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 2.41–2.66 Å. In the twelfth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.58 Å. In the thirteenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the fourteenth Mo+2.17+ site, Mo+2.17+ 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 2.41–2.66 Å. In the fifteenth Mo+2.17+ site, Mo+2.17+ 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 2.39–2.67 Å. In the sixteenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.58 Å. In the seventeenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.43–2.57 Å. In the eighteenth Mo+2.17+ site, Mo+2.17+ 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 2.39–2.65 Å. In the nineteenth Mo+2.17+ site, Mo+2.17+ 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 2.38–2.65 Å. In the twentieth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twenty-first Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. In the twenty-second Mo+2.17+ site, Mo+2.17+ 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 2.38–2.66 Å. In the twenty-third Mo+2.17+ site, Mo+2.17+ 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 2.41–2.67 Å. In the twenty-fourth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms.},
doi = {10.17188/1686676},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1686676
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: