Materials Data on SnMo12PbS16 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1741971· OSTI ID:1741971

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1741971
• Report Number(s): mp-1219052
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-Pb-S-Sn
SnMo12PbS16
crystal structure