Materials Data on Si6Cl10O7 by Materials Project

doi:10.17188/1266462

Title: Materials Data on Si6Cl10O7 by Materials Project

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Abstract

Si6O7Cl10 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two decachlorobicyclo[5.5.1]tridecanehexasiloxane molecules. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one Cl1- atom to form corner-sharing SiClO3 tetrahedra. All Si–O bond lengths are 1.63 Å. The Si–Cl bond length is 2.02 Å. In the second Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.62 Å. Both Si–Cl bond lengths are 2.03 Å. In the third Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. There is one shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. Both Si–Cl bond lengths are 2.03 Å. In the fourth Si4+ site, Si4+ is bonded to three O2- and one Cl1- atom to form corner-sharing SiClO3 tetrahedra. There is one shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. The Si–Cl bond length is 2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-542214

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; Si6Cl10O7; Cl-O-Si

OSTI Identifier:: 1266462

DOI:: https://doi.org/10.17188/1266462

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                    The Materials Project. Materials Data on Si6Cl10O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266462.

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                    The Materials Project. Materials Data on Si6Cl10O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266462

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                    The Materials Project. 2020.  
"Materials Data on Si6Cl10O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266462.  https://www.osti.gov/servlets/purl/1266462. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1266462,

  title        = {Materials Data on Si6Cl10O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Si6O7Cl10 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two decachlorobicyclo[5.5.1]tridecanehexasiloxane molecules. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one Cl1- atom to form corner-sharing SiClO3 tetrahedra. All Si–O bond lengths are 1.63 Å. The Si–Cl bond length is 2.02 Å. In the second Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.62 Å. Both Si–Cl bond lengths are 2.03 Å. In the third Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. There is one shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. Both Si–Cl bond lengths are 2.03 Å. In the fourth Si4+ site, Si4+ is bonded to three O2- and one Cl1- atom to form corner-sharing SiClO3 tetrahedra. There is one shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. The Si–Cl bond length is 2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are six 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.},

  doi          = {10.17188/1266462},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1266462

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