U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Si by Materials Project
Abstract
Si is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Si sites. In the first Si site, Si is bonded to twelve Si atoms to form a mixture of corner, edge, and face-sharing SiSi12 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.76 Å) Si–Si bond lengths. In the second Si site, Si is bonded to twelve Si atoms to form a mixture of corner, edge, and face-sharing SiSi12 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.69–2.77 Å. In the third Si site, Si is bonded to twelve Si atoms to form a mixture of corner, edge, and face-sharing SiSi12 cuboctahedra. All Si–Si bond lengths are 2.69 Å. In the fourth Si site, Si is bonded to twelve Si atoms to form SiSi12 cuboctahedra that share corners with fifteen SiSi16 cuboctahedra, edges with twenty-one SiSi16 cuboctahedra, and faces with nineteen SiSi12 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.69–2.77 Å. In the fifth Si site, Si is bonded to twelve Si atoms to form a mixture of corner, edge, and face-sharing SiSi12 cuboctahedra. There are six shorter (2.69 Å)more »
- Publication Date:
- Other Number(s):
- mp-1094057
- 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; Si; crystal structure
- OSTI Identifier:
- 1672926
- DOI:
- https://doi.org/10.17188/1672926
Citation Formats
Materials Data on Si by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672926.
Materials Data on Si by Materials Project. United States. doi:https://doi.org/10.17188/1672926
2020.
"Materials Data on Si by Materials Project". United States. doi:https://doi.org/10.17188/1672926. https://www.osti.gov/servlets/purl/1672926. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1672926,
title = {Materials Data on Si by Materials Project},
abstractNote = {Si is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Si sites. In the first Si site, Si is bonded to twelve Si atoms to form a mixture of corner, edge, and face-sharing SiSi12 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.76 Å) Si–Si bond lengths. In the second Si site, Si is bonded to twelve Si atoms to form a mixture of corner, edge, and face-sharing SiSi12 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.69–2.77 Å. In the third Si site, Si is bonded to twelve Si atoms to form a mixture of corner, edge, and face-sharing SiSi12 cuboctahedra. All Si–Si bond lengths are 2.69 Å. In the fourth Si site, Si is bonded to twelve Si atoms to form SiSi12 cuboctahedra that share corners with fifteen SiSi16 cuboctahedra, edges with twenty-one SiSi16 cuboctahedra, and faces with nineteen SiSi12 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.69–2.77 Å. In the fifth Si site, Si is bonded to twelve Si atoms to form a mixture of corner, edge, and face-sharing SiSi12 cuboctahedra. There are six shorter (2.69 Å) and three longer (2.76 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to twelve Si atoms to form SiSi12 cuboctahedra that share corners with twenty-three SiSi16 cuboctahedra, edges with sixteen SiSi16 cuboctahedra, and faces with twenty-three SiSi12 cuboctahedra. There are six shorter (2.69 Å) and three longer (2.76 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded to twelve Si atoms to form SiSi12 cuboctahedra that share corners with twenty SiSi16 cuboctahedra, edges with nineteen SiSi12 cuboctahedra, and faces with twenty-two SiSi12 cuboctahedra. There are six shorter (2.69 Å) and three longer (2.77 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to sixteen Si atoms to form SiSi16 cuboctahedra that share corners with twenty-five SiSi12 cuboctahedra, edges with twenty-one SiSi16 cuboctahedra, and faces with thirty-five SiSi16 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.69–5.37 Å.},
doi = {10.17188/1672926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}