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Title: Materials Data on Mo15S19 by Materials Project

Abstract

Mo15S19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.63 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.46 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry tomore » three equivalent Mo+2.53+ atoms.« less

Publication Date:
Other Number(s):
mp-31257
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; Mo15S19; Mo-S
OSTI Identifier:
1205540
DOI:
10.17188/1205540

Citation Formats

The Materials Project. Materials Data on Mo15S19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205540.
The Materials Project. Materials Data on Mo15S19 by Materials Project. United States. doi:10.17188/1205540.
The Materials Project. 2020. "Materials Data on Mo15S19 by Materials Project". United States. doi:10.17188/1205540. https://www.osti.gov/servlets/purl/1205540. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1205540,
title = {Materials Data on Mo15S19 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo15S19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.63 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.46 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+2.53+ atoms.},
doi = {10.17188/1205540},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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