Materials Data on Zr2NiAs2 by Materials Project

doi:10.17188/1312711

Title: Materials Data on Zr2NiAs2 by Materials Project

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Abstract

Zr2NiAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to six As3- atoms to form a mixture of edge, face, and corner-sharing ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.71 Å) and three longer (2.92 Å) Zr–As bond lengths. Ni2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.28 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 3-coordinate geometry to six equivalent Zr2+ and three equivalent Ni2+ atoms. In the second As3- site, As3- is bonded to six equivalent Zr2+ atoms to form edge-sharing AsZr6 octahedra.

Publication Date:: 2020-07-16

Other Number(s):: mp-8786

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; As-Ni-Zr; Zr2NiAs2; crystal structure

OSTI Identifier:: 1312711

DOI:: https://doi.org/10.17188/1312711

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                    Materials Data on Zr2NiAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1312711.

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                    Materials Data on Zr2NiAs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1312711

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                    2020.  
"Materials Data on Zr2NiAs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1312711.  https://www.osti.gov/servlets/purl/1312711. Pub date:Thu Jul 16 04:00:00 UTC 2020

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@article{osti_1312711,

  title        = {Materials Data on Zr2NiAs2 by Materials Project},

  
  abstractNote = {Zr2NiAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to six As3- atoms to form a mixture of edge, face, and corner-sharing ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.71 Å) and three longer (2.92 Å) Zr–As bond lengths. Ni2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Ni–As bond lengths are 2.28 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 3-coordinate geometry to six equivalent Zr2+ and three equivalent Ni2+ atoms. In the second As3- site, As3- is bonded to six equivalent Zr2+ atoms to form edge-sharing AsZr6 octahedra.},

  doi          = {10.17188/1312711},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1312711

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