Materials Data on Zr3ZnN by Materials Project

doi:10.17188/1337319

Title: Materials Data on Zr3ZnN by Materials Project

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Abstract

Zr3ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted L-shaped geometry to three equivalent Zn and two equivalent N atoms. There are two shorter (2.89 Å) and one longer (3.00 Å) Zr–Zn bond lengths. Both Zr–N bond lengths are 2.27 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent N atoms. Both Zr–Zn bond lengths are 2.83 Å. Both Zr–N bond lengths are 2.31 Å. Zn is bonded in a 8-coordinate geometry to eight Zr atoms. N is bonded to six Zr atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 27°.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1014226

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; Zr3ZnN; N-Zn-Zr

OSTI Identifier:: 1337319

DOI:: https://doi.org/10.17188/1337319

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                    The Materials Project. Materials Data on Zr3ZnN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1337319.

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                    The Materials Project. Materials Data on Zr3ZnN by Materials Project.  United States.  doi:https://doi.org/10.17188/1337319

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                    The Materials Project. 2020.  
"Materials Data on Zr3ZnN by Materials Project".  United States.  doi:https://doi.org/10.17188/1337319.  https://www.osti.gov/servlets/purl/1337319. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1337319,

  title        = {Materials Data on Zr3ZnN by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr3ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted L-shaped geometry to three equivalent Zn and two equivalent N atoms. There are two shorter (2.89 Å) and one longer (3.00 Å) Zr–Zn bond lengths. Both Zr–N bond lengths are 2.27 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent N atoms. Both Zr–Zn bond lengths are 2.83 Å. Both Zr–N bond lengths are 2.31 Å. Zn is bonded in a 8-coordinate geometry to eight Zr atoms. N is bonded to six Zr atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 27°.},

  doi          = {10.17188/1337319},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1337319

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