Materials Data on Si8C3Cl20 by Materials Project

doi:10.17188/1652793

Title: Materials Data on Si8C3Cl20 by Materials Project

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Abstract

Si8C3Cl20 is Iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Si8C3Cl20 clusters. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.92 Å. All Si–Cl bond lengths are 2.05 Å. In the second Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.92 Å) and one longer (1.93 Å) Si–C bond length. There are one shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the third Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.92 Å) Si–C bond length. There are one shorter (2.04 Å) and one longer (2.06 Å) Si–Cl bond lengths. In the fourth Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.92 Å. There are one shortermore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1203441

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; Si8C3Cl20; C-Cl-Si

OSTI Identifier:: 1652793

DOI:: https://doi.org/10.17188/1652793

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                    The Materials Project. Materials Data on Si8C3Cl20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652793.

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                    The Materials Project. Materials Data on Si8C3Cl20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652793

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                    The Materials Project. 2020.  
"Materials Data on Si8C3Cl20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652793.  https://www.osti.gov/servlets/purl/1652793. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1652793,

  title        = {Materials Data on Si8C3Cl20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Si8C3Cl20 is Iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Si8C3Cl20 clusters. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.92 Å. All Si–Cl bond lengths are 2.05 Å. In the second Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.92 Å) and one longer (1.93 Å) Si–C bond length. There are one shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the third Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.92 Å) Si–C bond length. There are one shorter (2.04 Å) and one longer (2.06 Å) Si–Cl bond lengths. In the fourth Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.92 Å. There are one shorter (2.04 Å) and two longer (2.05 Å) Si–Cl bond lengths. In the fifth Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.92 Å. There are two shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the sixth Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.93 Å) and one longer (1.95 Å) Si–C bond length. There are one shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the seventh Si4+ site, Si4+ is bonded to two C4- and two Cl1- atoms to form a mixture of corner and edge-sharing SiC2Cl2 tetrahedra. There is one shorter (1.93 Å) and one longer (1.95 Å) Si–C bond length. Both Si–Cl bond lengths are 2.04 Å. In the eighth Si4+ site, Si4+ is bonded to one C4- and three Cl1- atoms to form corner-sharing SiCCl3 tetrahedra. The Si–C bond length is 1.91 Å. There are one shorter (2.04 Å) and two longer (2.05 Å) Si–Cl bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a tetrahedral geometry to four Si4+ atoms. In the second C4- site, C4- is bonded in a 4-coordinate geometry to four Si4+ atoms. In the third C4- site, C4- is bonded in a tetrahedral geometry to four Si4+ atoms. There are twenty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.},

  doi          = {10.17188/1652793},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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