Materials Data on Zr3N4 by Materials Project

doi:10.17188/1289404

Title: Materials Data on Zr3N4 by Materials Project

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Abstract

Zr3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN4 tetrahedra and edges with six equivalent ZrN6 octahedra. All Zr–N bond lengths are 2.23 Å. In the second Zr4+ site, Zr4+ is bonded to four equivalent N3- atoms to form corner-sharing ZrN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Zr–N bond lengths are 2.12 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Zr4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-754381

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; Zr3N4; N-Zr

OSTI Identifier:: 1289404

DOI:: https://doi.org/10.17188/1289404

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                    The Materials Project. Materials Data on Zr3N4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289404.

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                    The Materials Project. Materials Data on Zr3N4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289404

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                    The Materials Project. 2020.  
"Materials Data on Zr3N4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289404.  https://www.osti.gov/servlets/purl/1289404. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1289404,

  title        = {Materials Data on Zr3N4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN4 tetrahedra and edges with six equivalent ZrN6 octahedra. All Zr–N bond lengths are 2.23 Å. In the second Zr4+ site, Zr4+ is bonded to four equivalent N3- atoms to form corner-sharing ZrN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Zr–N bond lengths are 2.12 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Zr4+ atoms.},

  doi          = {10.17188/1289404},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289404

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