Materials Data on Zr2(Ni7B2)3 by Materials Project

doi:10.17188/1263125

Title: Materials Data on Zr2(Ni7B2)3 by Materials Project

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Abstract

Zr2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded to sixteen Ni atoms to form distorted ZrNi16 tetrahedra that share edges with six equivalent ZrNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.50 Å) and twelve longer (2.91 Å) Zr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent ZrNi16 tetrahedra. All Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to one Zr and three equivalent B atoms to form a mixture of corner and edge-sharing NiZrB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Zr, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-5172

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; Zr2(Ni7B2)3; B-Ni-Zr

OSTI Identifier:: 1263125

DOI:: https://doi.org/10.17188/1263125

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                    The Materials Project. Materials Data on Zr2(Ni7B2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1263125.

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                    The Materials Project. Materials Data on Zr2(Ni7B2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263125

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                    The Materials Project. 2020.  
"Materials Data on Zr2(Ni7B2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263125.  https://www.osti.gov/servlets/purl/1263125. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1263125,

  title        = {Materials Data on Zr2(Ni7B2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded to sixteen Ni atoms to form distorted ZrNi16 tetrahedra that share edges with six equivalent ZrNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.50 Å) and twelve longer (2.91 Å) Zr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent ZrNi16 tetrahedra. All Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to one Zr and three equivalent B atoms to form a mixture of corner and edge-sharing NiZrB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Zr, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.},

  doi          = {10.17188/1263125},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1263125

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