Materials Data on Si by Materials Project

doi:10.17188/1698584

Title: Materials Data on Si by Materials Project

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Abstract

Si is Clathrate-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are twenty-one 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 2.35–2.45 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 2.34–2.36 Å. In the third Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are two shorter (2.36 Å) and one longer (2.38 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 one shorter (2.35 Å) and two longer (2.39 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.more »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-1199894

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:: 1698584

DOI:: https://doi.org/10.17188/1698584

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                    Materials Data on Si by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1698584.

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                    Materials Data on Si by Materials Project.  United States.  doi:https://doi.org/10.17188/1698584

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                    2020.  
"Materials Data on Si by Materials Project".  United States.  doi:https://doi.org/10.17188/1698584.  https://www.osti.gov/servlets/purl/1698584. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1698584,

  title        = {Materials Data on Si by Materials Project},

  
  abstractNote = {Si is Clathrate-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are twenty-one 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 2.35–2.45 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 2.34–2.36 Å. In the third Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are two shorter (2.36 Å) and one longer (2.38 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 one shorter (2.35 Å) and two longer (2.39 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and one longer (2.40 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 2.37–2.39 Å. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.36 Å. In the eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.35 Å) and two longer (2.39 Å) Si–Si bond lengths. In the ninth 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 tenth 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 2.34–2.42 Å. In the eleventh 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 2.35 Å. In the twelfth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. There are one shorter (2.34 Å) and one longer (2.36 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded to four Si atoms to form a mixture of edge and corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.38 Å. In the fourteenth 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 fifteenth 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 2.38 Å. In the sixteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and one longer (2.41 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.39 Å. In the eighteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.36 Å) and one longer (2.39 Å) Si–Si bond lengths. In the nineteenth 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 twentieth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twenty-first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.},

  doi          = {10.17188/1698584},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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