Materials Data on ZrNCl by Materials Project

doi:10.17188/1281860

Title: Materials Data on ZrNCl by Materials Project

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Abstract

ZrNCl crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZrNCl sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- and three equivalent Cl1- atoms. All Zr–N bond lengths are 2.10 Å. All Zr–Cl bond lengths are 2.78 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.

Publication Date:: 2020-07-23

Other Number(s):: mp-672350

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; Cl-N-Zr; ZrNCl; crystal structure

OSTI Identifier:: 1281860

DOI:: https://doi.org/10.17188/1281860

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                    Materials Data on ZrNCl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281860.

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                    Materials Data on ZrNCl by Materials Project.  United States.  doi:https://doi.org/10.17188/1281860

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                    2020.  
"Materials Data on ZrNCl by Materials Project".  United States.  doi:https://doi.org/10.17188/1281860.  https://www.osti.gov/servlets/purl/1281860. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1281860,

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

  
  abstractNote = {ZrNCl crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZrNCl sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- and three equivalent Cl1- atoms. All Zr–N bond lengths are 2.10 Å. All Zr–Cl bond lengths are 2.78 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.},

  doi          = {10.17188/1281860},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1281860

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Materials Data on ZrNCl by Materials Project

Dataset

ZrNCl crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZrNCl sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 3-coordinate geometry to three equivalent N3- and three equivalent Cl1- atoms. All Zr–N bond lengths are 2.09 Å. All Zr–Cl bond lengths are 2.74 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
Materials Data on ZrNCl by Materials Project

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Materials Data on ZrNCl by Materials Project

Dataset

ZrNCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZrNCl sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 7-coordinate geometry to four equivalent N3- and three equivalent Cl1- atoms. There are three shorter (2.15 Å) and one longer (2.19 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.78 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
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