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Title: Materials Data on SnMo12PbS16 by Materials Project

Abstract

Mo12PbSnS16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ 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 2.40–2.56 Å. In the second Mo+2.33+ site, Mo+2.33+ 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 2.40–2.57 Å. In the third Mo+2.33+ site, Mo+2.33+ 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 2.41–2.58 Å. In the fourth Mo+2.33+ site, Mo+2.33+ 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 2.40–2.58 Å. In the fifth Mo+2.33+ site, Mo+2.33+ 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 2.39–2.55 Å. In the sixth Mo+2.33+ site, Mo+2.33+ ismore » 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 2.38–2.56 Å. Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.15 Å. Sn2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Sn–S bond distances ranging from 2.80–3.13 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Sn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Sn2+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Sn2+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Pb2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1219052
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; SnMo12PbS16; Mo-Pb-S-Sn
OSTI Identifier:
1741971
DOI:
https://doi.org/10.17188/1741971

Citation Formats

The Materials Project. Materials Data on SnMo12PbS16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741971.
The Materials Project. Materials Data on SnMo12PbS16 by Materials Project. United States. doi:https://doi.org/10.17188/1741971
The Materials Project. 2020. "Materials Data on SnMo12PbS16 by Materials Project". United States. doi:https://doi.org/10.17188/1741971. https://www.osti.gov/servlets/purl/1741971. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1741971,
title = {Materials Data on SnMo12PbS16 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo12PbSnS16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ 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 2.40–2.56 Å. In the second Mo+2.33+ site, Mo+2.33+ 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 2.40–2.57 Å. In the third Mo+2.33+ site, Mo+2.33+ 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 2.41–2.58 Å. In the fourth Mo+2.33+ site, Mo+2.33+ 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 2.40–2.58 Å. In the fifth Mo+2.33+ site, Mo+2.33+ 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 2.39–2.55 Å. In the sixth Mo+2.33+ site, Mo+2.33+ 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 2.38–2.56 Å. Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.15 Å. Sn2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Sn–S bond distances ranging from 2.80–3.13 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Sn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Sn2+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Sn2+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Pb2+ atom.},
doi = {10.17188/1741971},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}