Materials Data on ZrUB24 by Materials Project

doi:10.17188/1718554

Title: Materials Data on ZrUB24 by Materials Project

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Abstract

UZrB24 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded in a 12-coordinate geometry to twenty-four B+0.25- atoms. There are twelve shorter (2.75 Å) and twelve longer (2.76 Å) U–B bond lengths. Zr2+ is bonded in a 12-coordinate geometry to twenty-four B+0.25- atoms. All Zr–B bond lengths are 2.76 Å. There are three inequivalent B+0.25- sites. In the first B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to one U4+, one Zr2+, and five B+0.25- atoms. There are a spread of B–B bond distances ranging from 1.70–1.79 Å. In the second B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to two equivalent Zr2+ and five B+0.25- atoms. There is one shorter (1.67 Å) and two longer (1.79 Å) B–B bond length. In the third B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to two equivalent U4+ and five B+0.25- atoms. There is one shorter (1.68 Å) and two longer (1.79 Å) B–B bond length.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1215198

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; ZrUB24; B-U-Zr

OSTI Identifier:: 1718554

DOI:: https://doi.org/10.17188/1718554

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                    The Materials Project. Materials Data on ZrUB24 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1718554.

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                    The Materials Project. Materials Data on ZrUB24 by Materials Project.  United States.  doi:https://doi.org/10.17188/1718554

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                    The Materials Project. 2020.  
"Materials Data on ZrUB24 by Materials Project".  United States.  doi:https://doi.org/10.17188/1718554.  https://www.osti.gov/servlets/purl/1718554. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1718554,

  title        = {Materials Data on ZrUB24 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {UZrB24 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded in a 12-coordinate geometry to twenty-four B+0.25- atoms. There are twelve shorter (2.75 Å) and twelve longer (2.76 Å) U–B bond lengths. Zr2+ is bonded in a 12-coordinate geometry to twenty-four B+0.25- atoms. All Zr–B bond lengths are 2.76 Å. There are three inequivalent B+0.25- sites. In the first B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to one U4+, one Zr2+, and five B+0.25- atoms. There are a spread of B–B bond distances ranging from 1.70–1.79 Å. In the second B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to two equivalent Zr2+ and five B+0.25- atoms. There is one shorter (1.67 Å) and two longer (1.79 Å) B–B bond length. In the third B+0.25- site, B+0.25- is bonded in a 7-coordinate geometry to two equivalent U4+ and five B+0.25- atoms. There is one shorter (1.68 Å) and two longer (1.79 Å) B–B bond length.},

  doi          = {10.17188/1718554},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1718554

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