Materials Data on TiSiC7NCl3 by Materials Project

doi:10.17188/1662155

Title: Materials Data on TiSiC7NCl3 by Materials Project

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Abstract

TiSiC7NCl3 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiSiC7NCl3 clusters. Ti4+ is bonded to one N3- and four Cl1- atoms to form distorted edge-sharing TiNCl4 trigonal bipyramids. The Ti–N bond length is 2.05 Å. There are a spread of Ti–Cl bond distances ranging from 2.18–2.59 Å. Si4+ is bonded in a 1-coordinate geometry to three C+0.29- and one N3- atom. There are two shorter (2.04 Å) and one longer (2.07 Å) Si–C bond lengths. The Si–N bond length is 1.95 Å. There are seven inequivalent C+0.29- sites. In the first C+0.29- site, C+0.29- is bonded in a 2-coordinate geometry to two C+0.29- atoms. Both C–C bond lengths are 1.44 Å. In the second C+0.29- site, C+0.29- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.29- atom. The C–C bond length is 1.34 Å. In the third C+0.29- site, C+0.29- is bonded in a 3-coordinate geometry to one Si4+ and two C+0.29- atoms. The C–C bond length is 1.34 Å. In the fourth C+0.29- site, C+0.29- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.29- atom. In the fifth C+0.29- site, C+0.29- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1179366

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; TiSiC7NCl3; C-Cl-N-Si-Ti

OSTI Identifier:: 1662155

DOI:: https://doi.org/10.17188/1662155

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                    The Materials Project. Materials Data on TiSiC7NCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662155.

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                    The Materials Project. Materials Data on TiSiC7NCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662155

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                    The Materials Project. 2020.  
"Materials Data on TiSiC7NCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662155.  https://www.osti.gov/servlets/purl/1662155. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1662155,

  title        = {Materials Data on TiSiC7NCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiSiC7NCl3 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiSiC7NCl3 clusters. Ti4+ is bonded to one N3- and four Cl1- atoms to form distorted edge-sharing TiNCl4 trigonal bipyramids. The Ti–N bond length is 2.05 Å. There are a spread of Ti–Cl bond distances ranging from 2.18–2.59 Å. Si4+ is bonded in a 1-coordinate geometry to three C+0.29- and one N3- atom. There are two shorter (2.04 Å) and one longer (2.07 Å) Si–C bond lengths. The Si–N bond length is 1.95 Å. There are seven inequivalent C+0.29- sites. In the first C+0.29- site, C+0.29- is bonded in a 2-coordinate geometry to two C+0.29- atoms. Both C–C bond lengths are 1.44 Å. In the second C+0.29- site, C+0.29- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.29- atom. The C–C bond length is 1.34 Å. In the third C+0.29- site, C+0.29- is bonded in a 3-coordinate geometry to one Si4+ and two C+0.29- atoms. The C–C bond length is 1.34 Å. In the fourth C+0.29- site, C+0.29- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.29- atom. In the fifth C+0.29- site, C+0.29- is bonded in a distorted single-bond geometry to two C+0.29- and one N3- atom. Both C–C bond lengths are 1.44 Å. The C–N bond length is 1.27 Å. In the sixth C+0.29- site, C+0.29- is bonded in a 3-coordinate geometry to three C+0.29- atoms. The C–C bond length is 1.55 Å. In the seventh C+0.29- site, C+0.29- is bonded in a 3-coordinate geometry to three C+0.29- atoms. N3- is bonded in a trigonal planar geometry to one Ti4+, one Si4+, and one C+0.29- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 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 water-like geometry to two equivalent Ti4+ atoms.},

  doi          = {10.17188/1662155},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1662155

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