Materials Data on Al2(Ni7B2)3 by Materials Project

doi:10.17188/1752524

Title: Materials Data on Al2(Ni7B2)3 by Materials Project

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Abstract

Al2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to one Al and three equivalent B atoms to form a mixture of edge and corner-sharing NiAlB3 tetrahedra. The Ni–Al bond length is 2.40 Å. All Ni–B bond lengths are 2.08 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–B bond lengths are 2.08 Å. In the third Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. Al is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1214897

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; Al2(Ni7B2)3; Al-B-Ni

OSTI Identifier:: 1752524

DOI:: https://doi.org/10.17188/1752524

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                    The Materials Project. Materials Data on Al2(Ni7B2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752524.

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                    The Materials Project. Materials Data on Al2(Ni7B2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752524

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                    The Materials Project. 2020.  
"Materials Data on Al2(Ni7B2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752524.  https://www.osti.gov/servlets/purl/1752524. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1752524,

  title        = {Materials Data on Al2(Ni7B2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to one Al and three equivalent B atoms to form a mixture of edge and corner-sharing NiAlB3 tetrahedra. The Ni–Al bond length is 2.40 Å. All Ni–B bond lengths are 2.08 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. The Ni–Ni bond length is 2.50 Å. Both Ni–B bond lengths are 2.08 Å. In the third Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. Al is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.},

  doi          = {10.17188/1752524},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1752524

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