Materials Data on Zr2BN by Materials Project

doi:10.17188/1672641

Title: Materials Data on Zr2BN by Materials Project

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Abstract

Zr2BN is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent B3- and three equivalent N3- atoms to form a mixture of edge and corner-sharing ZrB3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–B bond lengths are 2.40 Å. All Zr–N bond lengths are 2.36 Å. B3- is bonded to six equivalent Zr3+ atoms to form BZr6 octahedra that share corners with six equivalent NZr6 octahedra, edges with six equivalent BZr6 octahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. N3- is bonded to six equivalent Zr3+ atoms to form NZr6 octahedra that share corners with six equivalent BZr6 octahedra, edges with six equivalent BZr6 octahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 2°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1215435

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; Zr2BN; B-N-Zr

OSTI Identifier:: 1672641

DOI:: https://doi.org/10.17188/1672641

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                    The Materials Project. Materials Data on Zr2BN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1672641.

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                    The Materials Project. Materials Data on Zr2BN by Materials Project.  United States.  doi:https://doi.org/10.17188/1672641

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                    The Materials Project. 2020.  
"Materials Data on Zr2BN by Materials Project".  United States.  doi:https://doi.org/10.17188/1672641.  https://www.osti.gov/servlets/purl/1672641. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1672641,

  title        = {Materials Data on Zr2BN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2BN is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent B3- and three equivalent N3- atoms to form a mixture of edge and corner-sharing ZrB3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–B bond lengths are 2.40 Å. All Zr–N bond lengths are 2.36 Å. B3- is bonded to six equivalent Zr3+ atoms to form BZr6 octahedra that share corners with six equivalent NZr6 octahedra, edges with six equivalent BZr6 octahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. N3- is bonded to six equivalent Zr3+ atoms to form NZr6 octahedra that share corners with six equivalent BZr6 octahedra, edges with six equivalent BZr6 octahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 2°.},

  doi          = {10.17188/1672641},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1672641

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