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Title: Materials Data on Mo7S8 by Materials Project

Abstract

Mo7S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mo+2.29+ sites. In the first Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.34–2.69 Å. In the second Mo+2.29+ site, Mo+2.29+ 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 2.42–2.66 Å. In the third Mo+2.29+ site, Mo+2.29+ 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 2.35–2.49 Å. In the fourth Mo+2.29+ site, Mo+2.29+ 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 2.43–2.50 Å. In the fifth Mo+2.29+ site, Mo+2.29+ 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 2.42–2.62 Å. In the sixth Mo+2.29+ site, Mo+2.29+more » 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 2.44–2.53 Å. In the seventh Mo+2.29+ site, Mo+2.29+ 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 2.35–2.56 Å. In the eighth Mo+2.29+ site, Mo+2.29+ 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 2.40–2.52 Å. In the ninth Mo+2.29+ site, Mo+2.29+ 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 2.40–2.64 Å. In the tenth Mo+2.29+ site, Mo+2.29+ 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 2.38–2.62 Å. In the eleventh Mo+2.29+ site, Mo+2.29+ 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 2.41–2.48 Å. In the twelfth Mo+2.29+ site, Mo+2.29+ 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 2.41–2.50 Å. In the thirteenth Mo+2.29+ site, Mo+2.29+ 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 2.41–2.51 Å. In the fourteenth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.32–2.82 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the sixth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Mo+2.29+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms.« less

Publication Date:
Other Number(s):
mp-673645
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mo7S8; Mo-S
OSTI Identifier:
1282363
DOI:
10.17188/1282363

Citation Formats

The Materials Project. Materials Data on Mo7S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282363.
The Materials Project. Materials Data on Mo7S8 by Materials Project. United States. doi:10.17188/1282363.
The Materials Project. 2020. "Materials Data on Mo7S8 by Materials Project". United States. doi:10.17188/1282363. https://www.osti.gov/servlets/purl/1282363. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1282363,
title = {Materials Data on Mo7S8 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo7S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mo+2.29+ sites. In the first Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.34–2.69 Å. In the second Mo+2.29+ site, Mo+2.29+ 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 2.42–2.66 Å. In the third Mo+2.29+ site, Mo+2.29+ 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 2.35–2.49 Å. In the fourth Mo+2.29+ site, Mo+2.29+ 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 2.43–2.50 Å. In the fifth Mo+2.29+ site, Mo+2.29+ 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 2.42–2.62 Å. In the sixth Mo+2.29+ site, Mo+2.29+ 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 2.44–2.53 Å. In the seventh Mo+2.29+ site, Mo+2.29+ 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 2.35–2.56 Å. In the eighth Mo+2.29+ site, Mo+2.29+ 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 2.40–2.52 Å. In the ninth Mo+2.29+ site, Mo+2.29+ 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 2.40–2.64 Å. In the tenth Mo+2.29+ site, Mo+2.29+ 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 2.38–2.62 Å. In the eleventh Mo+2.29+ site, Mo+2.29+ 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 2.41–2.48 Å. In the twelfth Mo+2.29+ site, Mo+2.29+ 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 2.41–2.50 Å. In the thirteenth Mo+2.29+ site, Mo+2.29+ 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 2.41–2.51 Å. In the fourteenth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.32–2.82 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the sixth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Mo+2.29+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms.},
doi = {10.17188/1282363},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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