Materials Data on ZrN by Materials Project

doi:10.17188/1349849

Title: Materials Data on ZrN by Materials Project

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Abstract

ZrN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent N3- atoms to form a mixture of edge, face, and corner-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zr–N bond lengths are 2.34 Å. N3- is bonded to six equivalent Zr3+ atoms to form a mixture of distorted edge and corner-sharing NZr6 pentagonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1017546

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; ZrN; N-Zr

OSTI Identifier:: 1349849

DOI:: https://doi.org/10.17188/1349849

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                    The Materials Project. Materials Data on ZrN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1349849.

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                    The Materials Project. Materials Data on ZrN by Materials Project.  United States.  doi:https://doi.org/10.17188/1349849

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                    The Materials Project. 2020.  
"Materials Data on ZrN by Materials Project".  United States.  doi:https://doi.org/10.17188/1349849.  https://www.osti.gov/servlets/purl/1349849. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1349849,

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

  author       = {The Materials Project},

  abstractNote = {ZrN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent N3- atoms to form a mixture of edge, face, and corner-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zr–N bond lengths are 2.34 Å. N3- is bonded to six equivalent Zr3+ atoms to form a mixture of distorted edge and corner-sharing NZr6 pentagonal pyramids.},

  doi          = {10.17188/1349849},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1349849

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Materials Data on ZrN by Materials Project

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ZrN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–N bond lengths are 2.31 Å. N3- is bonded to six equivalent Zr3+ atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
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Materials Data on ZrN by Materials Project

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ZrN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zr3+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing ZrN6 pentagonal pyramids. There are a spread of Zr–N bond distances ranging from 2.29–2.33 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Zr3+ atoms to form a mixture of corner, edge, and face-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second N3- site, N3- is bonded to six equivalent Zr3+ atomsmore »« less
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ZrN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Zr–N bond lengths are 2.47 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Zr3+ atoms.

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