Materials Data on ZrZnN2 by Materials Project

doi:10.17188/1337299

Title: Materials Data on ZrZnN2 by Materials Project

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Abstract

ZrZnN2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Zr4+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZnN4 tetrahedra, edges with six equivalent ZrN6 octahedra, and edges with three equivalent ZnN4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.35 Å) Zr–N bond lengths. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with six equivalent ZrN6 octahedra, corners with six equivalent ZnN4 tetrahedra, and edges with three equivalent ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are one shorter (1.96 Å) and three longer (2.17 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Zr4+ and three equivalent Zn2+ atoms to form NZr3Zn3 octahedra that share corners with six equivalent NZr3Zn tetrahedra, edges with six equivalent NZr3Zn3 octahedra, and edges with three equivalent NZr3Zn tetrahedra. In the second N3- site, N3- is bonded to three equivalent Zr4+ and one Zn2+ atom to form NZr3Zn tetrahedra that share corners with six equivalent NZr3Zn3 octahedra, corners with six equivalent NZr3Zn tetrahedra, and edges with three equivalent NZr3Zn3more »« less

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-1014244

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; ZrZnN2; N-Zn-Zr

OSTI Identifier:: 1337299

DOI:: https://doi.org/10.17188/1337299

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                    The Materials Project. Materials Data on ZrZnN2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1337299.

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                    The Materials Project. Materials Data on ZrZnN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1337299

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                    The Materials Project. 2017.  
"Materials Data on ZrZnN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1337299.  https://www.osti.gov/servlets/purl/1337299. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1337299,

  title        = {Materials Data on ZrZnN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrZnN2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Zr4+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZnN4 tetrahedra, edges with six equivalent ZrN6 octahedra, and edges with three equivalent ZnN4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.35 Å) Zr–N bond lengths. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with six equivalent ZrN6 octahedra, corners with six equivalent ZnN4 tetrahedra, and edges with three equivalent ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are one shorter (1.96 Å) and three longer (2.17 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Zr4+ and three equivalent Zn2+ atoms to form NZr3Zn3 octahedra that share corners with six equivalent NZr3Zn tetrahedra, edges with six equivalent NZr3Zn3 octahedra, and edges with three equivalent NZr3Zn tetrahedra. In the second N3- site, N3- is bonded to three equivalent Zr4+ and one Zn2+ atom to form NZr3Zn tetrahedra that share corners with six equivalent NZr3Zn3 octahedra, corners with six equivalent NZr3Zn tetrahedra, and edges with three equivalent NZr3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 8–62°.},

  doi          = {10.17188/1337299},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1337299

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