U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mo15Se19 by Materials Project
Abstract
Mo15Se19 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 to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.56–2.61 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.53+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometrymore »
- Publication Date:
- Other Number(s):
- mp-570170
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Mo-Se; Mo15Se19; crystal structure
- OSTI Identifier:
- 1275559
- DOI:
- https://doi.org/10.17188/1275559
Citation Formats
Materials Data on Mo15Se19 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275559.
Materials Data on Mo15Se19 by Materials Project. United States. doi:https://doi.org/10.17188/1275559
2020.
"Materials Data on Mo15Se19 by Materials Project". United States. doi:https://doi.org/10.17188/1275559. https://www.osti.gov/servlets/purl/1275559. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1275559,
title = {Materials Data on Mo15Se19 by Materials Project},
abstractNote = {Mo15Se19 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 to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.56–2.61 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.65 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.53+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms.},
doi = {10.17188/1275559},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}