Materials Data on Ti(NCl)3 by Materials Project

doi:10.17188/1276504

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

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.

Publication Date:: 2020-07-14

Other Number(s):: mp-573567

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ti(NCl)3; Cl-N-Ti

OSTI Identifier:: 1276504

DOI:: 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:10.17188/1276504.

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                    The Materials Project. 2020.  
"Materials Data on Ti(NCl)3 by Materials Project".  United States.  doi: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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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)