Materials Data on Ti(NCl)3 by Materials Project

doi:10.17188/1276504

Title: Materials Data on Ti(NCl)3 by Materials Project

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Abstract

Ti(NCl)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ti(NCl)3 ribbon oriented in the (1, 0, 0) direction. Ti4+ is bonded to two equivalent N+0.33- and four Cl1- atoms to form distorted edge-sharing TiN2Cl4 octahedra. There are one shorter (2.09 Å) and one longer (2.18 Å) Ti–N bond lengths. There are a spread of Ti–Cl bond distances ranging from 2.20–2.70 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- 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 distorted water-like geometry to two equivalent Ti4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-573567

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; Ti(NCl)3; Cl-N-Ti

OSTI Identifier:: 1276504

DOI:: https://doi.org/10.17188/1276504

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                    The Materials Project. Materials Data on Ti(NCl)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276504.

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                    The Materials Project. Materials Data on Ti(NCl)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276504

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                    The Materials Project. 2020.  
"Materials Data on Ti(NCl)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276504.  https://www.osti.gov/servlets/purl/1276504. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1276504,

  title        = {Materials Data on Ti(NCl)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti(NCl)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ti(NCl)3 ribbon oriented in the (1, 0, 0) direction. Ti4+ is bonded to two equivalent N+0.33- and four Cl1- atoms to form distorted edge-sharing TiN2Cl4 octahedra. There are one shorter (2.09 Å) and one longer (2.18 Å) Ti–N bond lengths. There are a spread of Ti–Cl bond distances ranging from 2.20–2.70 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- 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 distorted water-like geometry to two equivalent Ti4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.},

  doi          = {10.17188/1276504},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1276504

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