Materials Data on TiSi7H42C14(ClO)2 by Materials Project

doi:10.17188/1751240

Title: Materials Data on TiSi7H42C14(ClO)2 by Materials Project

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Abstract

TiSi2(OCl)2(Si(CH3)3)4Si(CH3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two dimethylsilane molecules, eight trimethylsilyl radical molecules, and two TiSi2(OCl)2 clusters. In each TiSi2(OCl)2 cluster, Ti2+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. Both Ti–O bond lengths are 1.77 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Ti–Cl bond lengths. There are two inequivalent Si+2.86+ sites. In the first Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.72 Å. In the second Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry tomore » one Ti2+ atom.« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1202315

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-Cl-H-O-Si-Ti; TiSi7H42C14(ClO)2; crystal structure

OSTI Identifier:: 1751240

DOI:: https://doi.org/10.17188/1751240

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                    Materials Data on TiSi7H42C14(ClO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751240.

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                    Materials Data on TiSi7H42C14(ClO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751240

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                    2020.  
"Materials Data on TiSi7H42C14(ClO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751240.  https://www.osti.gov/servlets/purl/1751240. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1751240,

  title        = {Materials Data on TiSi7H42C14(ClO)2 by Materials Project},

  
  abstractNote = {TiSi2(OCl)2(Si(CH3)3)4Si(CH3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two dimethylsilane molecules, eight trimethylsilyl radical molecules, and two TiSi2(OCl)2 clusters. In each TiSi2(OCl)2 cluster, Ti2+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. Both Ti–O bond lengths are 1.77 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Ti–Cl bond lengths. There are two inequivalent Si+2.86+ sites. In the first Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.72 Å. In the second Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom.},

  doi          = {10.17188/1751240},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1751240

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