Materials Data on ZrUN2 by Materials Project

doi:10.17188/1733156

Title: Materials Data on ZrUN2 by Materials Project

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Abstract

UZrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All U–N bond lengths are 2.41 Å. Zr2+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–N bond lengths are 2.34 Å. N3- is bonded to three equivalent U4+ and three equivalent Zr2+ atoms to form a mixture of edge and corner-sharing NZr3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1215248

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; ZrUN2; N-U-Zr

OSTI Identifier:: 1733156

DOI:: https://doi.org/10.17188/1733156

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                    The Materials Project. Materials Data on ZrUN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733156.

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                    The Materials Project. Materials Data on ZrUN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733156

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                    The Materials Project. 2020.  
"Materials Data on ZrUN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733156.  https://www.osti.gov/servlets/purl/1733156. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1733156,

  title        = {Materials Data on ZrUN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UZrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All U–N bond lengths are 2.41 Å. Zr2+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–N bond lengths are 2.34 Å. N3- is bonded to three equivalent U4+ and three equivalent Zr2+ atoms to form a mixture of edge and corner-sharing NZr3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1733156},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1733156

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