U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Si by Materials Project
Abstract
Si is Clathrate-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.34 Å) and one longer (2.37 Å) Si–Si bond lengths. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.33 Å. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.40 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.37 Å. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1203790
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Si; Si
- OSTI Identifier:
- 1718785
- DOI:
- https://doi.org/10.17188/1718785
Citation Formats
The Materials Project. Materials Data on Si by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718785.
The Materials Project. Materials Data on Si by Materials Project. United States. doi:https://doi.org/10.17188/1718785
The Materials Project. 2020.
"Materials Data on Si by Materials Project". United States. doi:https://doi.org/10.17188/1718785. https://www.osti.gov/servlets/purl/1718785. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1718785,
title = {Materials Data on Si by Materials Project},
author = {The Materials Project},
abstractNote = {Si is Clathrate-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are seven inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.34 Å) and one longer (2.37 Å) Si–Si bond lengths. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.33 Å. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.40 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.37 Å. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.},
doi = {10.17188/1718785},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}