Materials Data on Si3(Cl4O)2 by Materials Project

doi:10.17188/1204637

Title: Materials Data on Si3(Cl4O)2 by Materials Project

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Abstract

Cl3SiOSiCl2OSiCl3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four octachlorotrisiloxane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.63 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Si–Cl bond lengths. In the second Si4+ site, Si4+ is bonded to one O2- and three Cl1- atoms to form corner-sharing SiCl3O tetrahedra. The Si–O bond length is 1.63 Å. All Si–Cl bond lengths are 2.03 Å. O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are five 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.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-30224

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; Si3(Cl4O)2; Cl-O-Si

OSTI Identifier:: 1204637

DOI:: https://doi.org/10.17188/1204637

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                    The Materials Project. Materials Data on Si3(Cl4O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204637.

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                    The Materials Project. Materials Data on Si3(Cl4O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204637

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                    The Materials Project. 2020.  
"Materials Data on Si3(Cl4O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204637.  https://www.osti.gov/servlets/purl/1204637. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1204637,

  title        = {Materials Data on Si3(Cl4O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cl3SiOSiCl2OSiCl3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four octachlorotrisiloxane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.63 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Si–Cl bond lengths. In the second Si4+ site, Si4+ is bonded to one O2- and three Cl1- atoms to form corner-sharing SiCl3O tetrahedra. The Si–O bond length is 1.63 Å. All Si–Cl bond lengths are 2.03 Å. O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are five 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.},

  doi          = {10.17188/1204637},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204637

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