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Title: Materials Data on Si by Materials Project

Abstract

Si is Clathrate-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are eleven inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.40 Å) Si–Si bond lengths. In the second 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 2.37–2.39 Å. In the third Si site, Si is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing SiSi4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Si–Si bond lengths. 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. There are one shorter (2.37 Å) and one longer (2.45 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances rangingmore » from 2.38–2.41 Å. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.37 Å. In the eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.37 Å. In the ninth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.37 Å. In the tenth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. In the eleventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1201492
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Si; Si
OSTI Identifier:
1744330
DOI:
https://doi.org/10.17188/1744330

Citation Formats

The Materials Project. Materials Data on Si by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1744330.
The Materials Project. Materials Data on Si by Materials Project. United States. doi:https://doi.org/10.17188/1744330
The Materials Project. 2019. "Materials Data on Si by Materials Project". United States. doi:https://doi.org/10.17188/1744330. https://www.osti.gov/servlets/purl/1744330. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1744330,
title = {Materials Data on Si by Materials Project},
author = {The Materials Project},
abstractNote = {Si is Clathrate-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are eleven inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.40 Å) Si–Si bond lengths. In the second 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 2.37–2.39 Å. In the third Si site, Si is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing SiSi4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Si–Si bond lengths. 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. There are one shorter (2.37 Å) and one longer (2.45 Å) Si–Si bond lengths. In the sixth 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 2.38–2.41 Å. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.37 Å. In the eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.37 Å. In the ninth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.37 Å. In the tenth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. In the eleventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.},
doi = {10.17188/1744330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}