Materials Data on Ti2Si7H42C14(Cl3O)2 by Materials Project

doi:10.17188/1718628

Title: Materials Data on Ti2Si7H42C14(Cl3O)2 by Materials Project

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Abstract

(TiSiOCl3)2Si(CH3)2(Si(CH3)3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylsilane molecules, sixteen trimethylsilyl radical molecules, and two TiSiOCl3 clusters. In each TiSiOCl3 cluster, there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Ti–O bond length is 1.74 Å. There are a spread of Ti–Cl bond distances ranging from 2.24–2.96 Å. In the second Ti2+ site, Ti2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Ti–O bond length is 1.75 Å. There are a spread of Ti–Cl bond distances ranging from 2.24–3.01 Å. 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 1.73 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 1.73 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 inmore »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1199188

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; Ti2Si7H42C14(Cl3O)2; crystal structure

OSTI Identifier:: 1718628

DOI:: https://doi.org/10.17188/1718628

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                    Materials Data on Ti2Si7H42C14(Cl3O)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1718628.

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                    Materials Data on Ti2Si7H42C14(Cl3O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718628

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                    2019.  
"Materials Data on Ti2Si7H42C14(Cl3O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718628.  https://www.osti.gov/servlets/purl/1718628. Pub date:Sat Jan 12 04:00:00 UTC 2019

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@article{osti_1718628,

  title        = {Materials Data on Ti2Si7H42C14(Cl3O)2 by Materials Project},

  
  abstractNote = {(TiSiOCl3)2Si(CH3)2(Si(CH3)3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylsilane molecules, sixteen trimethylsilyl radical molecules, and two TiSiOCl3 clusters. In each TiSiOCl3 cluster, there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Ti–O bond length is 1.74 Å. There are a spread of Ti–Cl bond distances ranging from 2.24–2.96 Å. In the second Ti2+ site, Ti2+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Ti–O bond length is 1.75 Å. There are a spread of Ti–Cl bond distances ranging from 2.24–3.01 Å. 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 1.73 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 1.73 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 linear geometry to one Ti2+ and one Si+2.86+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Ti2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Ti2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom.},

  doi          = {10.17188/1718628},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1718628

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