Materials Data on ZrNi5 by Materials Project

doi:10.17188/1200069

Title: Materials Data on ZrNi5 by Materials Project

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Abstract

Ni5Zr crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are twelve shorter (2.78 Å) and four longer (2.90 Å) Zr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.77 Å. In the second Ni site, Ni is bonded to three equivalent Zr and nine Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiZr3Ni9 cuboctahedra. There are three shorter (2.35 Å) and three longer (2.39 Å) Ni–Ni bond lengths.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-2439

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; ZrNi5; Ni-Zr

OSTI Identifier:: 1200069

DOI:: https://doi.org/10.17188/1200069

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                    The Materials Project. Materials Data on ZrNi5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200069.

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                    The Materials Project. Materials Data on ZrNi5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200069

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                    The Materials Project. 2020.  
"Materials Data on ZrNi5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200069.  https://www.osti.gov/servlets/purl/1200069. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1200069,

  title        = {Materials Data on ZrNi5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni5Zr crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are twelve shorter (2.78 Å) and four longer (2.90 Å) Zr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.77 Å. In the second Ni site, Ni is bonded to three equivalent Zr and nine Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiZr3Ni9 cuboctahedra. There are three shorter (2.35 Å) and three longer (2.39 Å) Ni–Ni bond lengths.},

  doi          = {10.17188/1200069},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1200069

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