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Title: Materials Data on Si by Materials Project

Abstract

Si is Clathrate-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are nine 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 2.35–2.40 Å. In the second Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.39 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.35 Å) Si–Si bond lengths. In the fourth 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 2.38–2.48 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 2.38 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 2.32 Å. In the seventh Si site, Si ismore » bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.41 Å. In the eighth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1204627
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:
1758263
DOI:
https://doi.org/10.17188/1758263

Citation Formats

The Materials Project. Materials Data on Si by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758263.
The Materials Project. Materials Data on Si by Materials Project. United States. doi:https://doi.org/10.17188/1758263
The Materials Project. 2020. "Materials Data on Si by Materials Project". United States. doi:https://doi.org/10.17188/1758263. https://www.osti.gov/servlets/purl/1758263. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758263,
title = {Materials Data on Si by Materials Project},
author = {The Materials Project},
abstractNote = {Si is Clathrate-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are nine 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 2.35–2.40 Å. In the second Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.33–2.39 Å. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.35 Å) Si–Si bond lengths. In the fourth 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 2.38–2.48 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 2.38 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 2.32 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 2.41 Å. In the eighth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.},
doi = {10.17188/1758263},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}