Materials Data on BiMo30(PbS10)4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1679711· OSTI ID:1679711

Mo30Bi(PbS10)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Mo+2.30+ sites. In the first Mo+2.30+ site, Mo+2.30+ 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 2.40–2.56 Å. In the second Mo+2.30+ site, Mo+2.30+ 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 2.40–2.57 Å. In the third Mo+2.30+ site, Mo+2.30+ 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 2.41–2.55 Å. In the fourth Mo+2.30+ site, Mo+2.30+ 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 2.39–2.57 Å. In the fifth Mo+2.30+ site, Mo+2.30+ 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 2.40–2.56 Å. In the sixth Mo+2.30+ site, Mo+2.30+ 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 2.39–2.56 Å. In the seventh Mo+2.30+ site, Mo+2.30+ 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 2.39–2.56 Å. In the eighth Mo+2.30+ site, Mo+2.30+ 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 2.40–2.55 Å. In the ninth Mo+2.30+ site, Mo+2.30+ 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 2.39–2.58 Å. In the tenth Mo+2.30+ site, Mo+2.30+ 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 2.39–2.59 Å. In the eleventh Mo+2.30+ site, Mo+2.30+ 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 2.40–2.57 Å. In the twelfth Mo+2.30+ site, Mo+2.30+ 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 2.40–2.59 Å. In the thirteenth Mo+2.30+ site, Mo+2.30+ 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 2.41–2.56 Å. In the fourteenth Mo+2.30+ site, Mo+2.30+ 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 2.40–2.57 Å. In the fifteenth Mo+2.30+ site, Mo+2.30+ 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 2.40–2.57 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.16 Å. Bi3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.80–3.12 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ 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: 1679711
• Report Number(s): mp-1229231
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Mo-Pb-S
BiMo30(PbS10)4
crystal structure