Materials Data on KMo6S7 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1686676· OSTI ID:1686676

KMo6S7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.03–3.43 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.39–3.44 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.03–3.41 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.62 Å. There are twenty-four inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. In the second Mo+2.17+ site, Mo+2.17+ 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 2.41–2.66 Å. In the third Mo+2.17+ site, Mo+2.17+ 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 2.39–2.68 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.57 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the sixth Mo+2.17+ site, Mo+2.17+ 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 2.39–2.66 Å. In the seventh Mo+2.17+ site, Mo+2.17+ 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 2.38–2.64 Å. In the eighth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the tenth Mo+2.17+ site, Mo+2.17+ 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 2.39–2.67 Å. In the eleventh Mo+2.17+ site, Mo+2.17+ 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 2.41–2.66 Å. In the twelfth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.58 Å. In the thirteenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the fourteenth Mo+2.17+ site, Mo+2.17+ 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 2.41–2.66 Å. In the fifteenth Mo+2.17+ site, Mo+2.17+ 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 2.39–2.67 Å. In the sixteenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.58 Å. In the seventeenth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.43–2.57 Å. In the eighteenth Mo+2.17+ site, Mo+2.17+ 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 2.39–2.65 Å. In the nineteenth Mo+2.17+ site, Mo+2.17+ 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 2.38–2.65 Å. In the twentieth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twenty-first Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. In the twenty-second Mo+2.17+ site, Mo+2.17+ 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 2.38–2.66 Å. In the twenty-third Mo+2.17+ site, Mo+2.17+ 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 2.41–2.67 Å. In the twenty-fourth Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.17+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.17+ atoms. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 6-coordinate geometry to two K1+ and four Mo+2.17+ atoms.

• 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: 1686676
• Report Number(s): mp-1173095
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Mo-S
KMo6S7
crystal structure