Materials Data on ZrUO4 by Materials Project

doi:10.17188/1682837

Title: Materials Data on ZrUO4 by Materials Project

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Abstract

UO2ZrO2 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.32 Å) and two longer (2.35 Å) U–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.28 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr3U tetrahedra.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1215173

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; ZrUO4; O-U-Zr

OSTI Identifier:: 1682837

DOI:: https://doi.org/10.17188/1682837

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                    The Materials Project. Materials Data on ZrUO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1682837.

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                    The Materials Project. Materials Data on ZrUO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1682837

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                    The Materials Project. 2020.  
"Materials Data on ZrUO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1682837.  https://www.osti.gov/servlets/purl/1682837. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1682837,

  title        = {Materials Data on ZrUO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UO2ZrO2 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.32 Å) and two longer (2.35 Å) U–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.28 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr3U tetrahedra.},

  doi          = {10.17188/1682837},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1682837

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