Materials Data on Si8C3 by Materials Project

doi:10.17188/1672153

Title: Materials Data on Si8C3 by Materials Project

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Abstract

Si8C3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Si8C3 clusters. In two of the Si8C3 clusters, there are eight inequivalent Si1+ sites. In the first Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.91 Å. In the second Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. In the third Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.91 Å) and one longer (1.96 Å) Si–C bond length. In the fourth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.93 Å. In the fifth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.86 Å. In the sixth Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Si–C bond length. In the seventh Si1+ site, Si1+ is bonded in an L-shapedmore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1202928

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; C-Si; Si8C3; crystal structure

OSTI Identifier:: 1672153

DOI:: https://doi.org/10.17188/1672153

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                    Materials Data on Si8C3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1672153.

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                    Materials Data on Si8C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672153

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                    2019.  
"Materials Data on Si8C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672153.  https://www.osti.gov/servlets/purl/1672153. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1672153,

  title        = {Materials Data on Si8C3 by Materials Project},

  
  abstractNote = {Si8C3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Si8C3 clusters. In two of the Si8C3 clusters, there are eight inequivalent Si1+ sites. In the first Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.91 Å. In the second Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. In the third Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.91 Å) and one longer (1.96 Å) Si–C bond length. In the fourth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.93 Å. In the fifth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.86 Å. In the sixth Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Si–C bond length. In the seventh Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.96 Å) and one longer (2.02 Å) Si–C bond length. In the eighth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.94 Å. There are three inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded in a rectangular see-saw-like geometry to four Si1+ atoms. In the second C+2.67- site, C+2.67- is bonded in a rectangular see-saw-like geometry to four Si1+ atoms. In the third C+2.67- site, C+2.67- is bonded in a rectangular see-saw-like geometry to four Si1+ atoms. In two of the Si8C3 clusters, there are eight inequivalent Si1+ sites. In the first Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.93 Å. In the second Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Si–C bond length. In the third Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Si–C bond length. In the fourth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.86 Å. In the fifth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.87 Å. In the sixth Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.90 Å) and one longer (2.08 Å) Si–C bond length. In the seventh Si1+ site, Si1+ is bonded in an L-shaped geometry to two C+2.67- atoms. There is one shorter (1.89 Å) and one longer (1.92 Å) Si–C bond length. In the eighth Si1+ site, Si1+ is bonded in a single-bond geometry to one C+2.67- atom. The Si–C bond length is 1.92 Å. There are three inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded in a distorted tetrahedral geometry to four Si1+ atoms. In the second C+2.67- site, C+2.67- is bonded in a distorted rectangular see-saw-like geometry to four Si1+ atoms. In the third C+2.67- site, C+2.67- is bonded in a tetrahedral geometry to four Si1+ atoms.},

  doi          = {10.17188/1672153},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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