Materials Data on TiSi2C4(NCl2)2 by Materials Project

doi:10.17188/1699779

Title: Materials Data on TiSi2C4(NCl2)2 by Materials Project

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Abstract

TiSi2C4(NCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TiSi2C4(NCl2)2 clusters. Ti4+ is bonded in a 4-coordinate geometry to one N3- and three Cl1- atoms. The Ti–N bond length is 1.91 Å. There are a spread of Ti–Cl bond distances ranging from 2.19–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to two C+0.50-, one N3-, and one Cl1- atom. There is one shorter (1.85 Å) and one longer (1.91 Å) Si–C bond length. The Si–N bond length is 1.65 Å. The Si–Cl bond length is 2.02 Å. In the second Si4+ site, Si4+ is bonded in a 2-coordinate geometry to two C+0.50- and two N3- atoms. There is one shorter (1.85 Å) and one longer (1.93 Å) Si–C bond length. There is one shorter (1.66 Å) and one longer (1.71 Å) Si–N bond length. There are four inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.50- atom. The C–C bond length is 1.28 Å. In the second C+0.50- site, C+0.50- is bonded in a 2-coordinate geometry to one Si4+more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-1179271

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-N-Si-Ti; TiSi2C4(NCl2)2; crystal structure

OSTI Identifier:: 1699779

DOI:: https://doi.org/10.17188/1699779

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                    Materials Data on TiSi2C4(NCl2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1699779.

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                    Materials Data on TiSi2C4(NCl2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1699779

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                    2020.  
"Materials Data on TiSi2C4(NCl2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1699779.  https://www.osti.gov/servlets/purl/1699779. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1699779,

  title        = {Materials Data on TiSi2C4(NCl2)2 by Materials Project},

  
  abstractNote = {TiSi2C4(NCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TiSi2C4(NCl2)2 clusters. Ti4+ is bonded in a 4-coordinate geometry to one N3- and three Cl1- atoms. The Ti–N bond length is 1.91 Å. There are a spread of Ti–Cl bond distances ranging from 2.19–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to two C+0.50-, one N3-, and one Cl1- atom. There is one shorter (1.85 Å) and one longer (1.91 Å) Si–C bond length. The Si–N bond length is 1.65 Å. The Si–Cl bond length is 2.02 Å. In the second Si4+ site, Si4+ is bonded in a 2-coordinate geometry to two C+0.50- and two N3- atoms. There is one shorter (1.85 Å) and one longer (1.93 Å) Si–C bond length. There is one shorter (1.66 Å) and one longer (1.71 Å) Si–N bond length. There are four inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.50- atom. The C–C bond length is 1.28 Å. In the second C+0.50- site, C+0.50- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.50- atom. In the third C+0.50- site, C+0.50- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.50- atom. The C–C bond length is 1.27 Å. In the fourth C+0.50- site, C+0.50- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.50- atom. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one Ti4+ and one Si4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.},

  doi          = {10.17188/1699779},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1699779

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