Materials Data on ZrNbB4 by Materials Project

doi:10.17188/1666523

Title: Materials Data on ZrNbB4 by Materials Project

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Abstract

ZrNbB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr4+ is bonded to twelve equivalent B+1.50- atoms to form ZrB12 cuboctahedra that share edges with twelve equivalent NbB12 cuboctahedra, faces with two equivalent NbB12 cuboctahedra, and faces with six equivalent ZrB12 cuboctahedra. All Zr–B bond lengths are 2.54 Å. Nb2+ is bonded to twelve equivalent B+1.50- atoms to form NbB12 cuboctahedra that share edges with twelve equivalent ZrB12 cuboctahedra, faces with two equivalent ZrB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. All Nb–B bond lengths are 2.47 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Zr4+, three equivalent Nb2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.82 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-1215211

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; ZrNbB4; B-Nb-Zr

OSTI Identifier:: 1666523

DOI:: https://doi.org/10.17188/1666523

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                    The Materials Project. Materials Data on ZrNbB4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1666523.

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                    The Materials Project. Materials Data on ZrNbB4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666523

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                    The Materials Project. 2020.  
"Materials Data on ZrNbB4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666523.  https://www.osti.gov/servlets/purl/1666523. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1666523,

  title        = {Materials Data on ZrNbB4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrNbB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr4+ is bonded to twelve equivalent B+1.50- atoms to form ZrB12 cuboctahedra that share edges with twelve equivalent NbB12 cuboctahedra, faces with two equivalent NbB12 cuboctahedra, and faces with six equivalent ZrB12 cuboctahedra. All Zr–B bond lengths are 2.54 Å. Nb2+ is bonded to twelve equivalent B+1.50- atoms to form NbB12 cuboctahedra that share edges with twelve equivalent ZrB12 cuboctahedra, faces with two equivalent ZrB12 cuboctahedra, and faces with six equivalent NbB12 cuboctahedra. All Nb–B bond lengths are 2.47 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Zr4+, three equivalent Nb2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.82 Å.},

  doi          = {10.17188/1666523},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1666523

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