Materials Data on NbNi3 by Materials Project

doi:10.17188/1190709

Title: Materials Data on NbNi3 by Materials Project

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Abstract

Ni3Nb is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with six equivalent NbNi12 cuboctahedra, edges with twelve equivalent NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.56–2.66 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with six equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with sixteen NiNb4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.72 Å. In the second Ni site, Ni is bonded to four equivalent Nb and eight equivalent Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb4Ni8 cuboctahedra, edges with eighteen NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and facesmore » with fourteen NiNb4Ni8 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-1451

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; NbNi3; Nb-Ni

OSTI Identifier:: 1190709

DOI:: https://doi.org/10.17188/1190709

Citation Formats


                    The Materials Project. Materials Data on NbNi3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190709.

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                    The Materials Project. Materials Data on NbNi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190709

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                    The Materials Project. 2020.  
"Materials Data on NbNi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190709.  https://www.osti.gov/servlets/purl/1190709. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1190709,

  title        = {Materials Data on NbNi3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ni3Nb is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with six equivalent NbNi12 cuboctahedra, edges with twelve equivalent NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.56–2.66 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with six equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with sixteen NiNb4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.72 Å. In the second Ni site, Ni is bonded to four equivalent Nb and eight equivalent Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb4Ni8 cuboctahedra, edges with eighteen NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra.},

  doi          = {10.17188/1190709},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1190709

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