Materials Data on Sc2(Ni7B2)3 by Materials Project

doi:10.17188/1280678

Title: Materials Data on Sc2(Ni7B2)3 by Materials Project

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Abstract

Sc2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Sc–Ni bond lengths are 2.49 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to one Sc and three equivalent B atoms to form a mixture of edge and corner-sharing NiScB3 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 one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.08 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

Publication Date:: Thu Jul 23 04:00:00 UTC 2020

Other Number(s):: mp-647205

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; B-Ni-Sc; Sc2(Ni7B2)3; crystal structure

OSTI Identifier:: 1280678

DOI:: https://doi.org/10.17188/1280678

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                    Materials Data on Sc2(Ni7B2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280678.

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                    Materials Data on Sc2(Ni7B2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280678

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                    2020.  
"Materials Data on Sc2(Ni7B2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280678.  https://www.osti.gov/servlets/purl/1280678. Pub date:Thu Jul 23 04:00:00 UTC 2020

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@article{osti_1280678,

  title        = {Materials Data on Sc2(Ni7B2)3 by Materials Project},

  
  abstractNote = {Sc2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Sc–Ni bond lengths are 2.49 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to one Sc and three equivalent B atoms to form a mixture of edge and corner-sharing NiScB3 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 one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.08 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.},

  doi          = {10.17188/1280678},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 04:00:00 UTC 2020},

  month        = {Thu Jul 23 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1280678

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