Materials Data on NbNi3 by Materials Project

doi:10.17188/1654700

Title: Materials Data on NbNi3 by Materials Project

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Abstract

Ni3Nb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Ni atoms to form NbNb6Ni6 cuboctahedra that share corners with six equivalent NbNb6Ni6 cuboctahedra, corners with twelve equivalent NiNi12 cuboctahedra, edges with six equivalent NbNb6Ni6 cuboctahedra, edges with twelve equivalent NiNb3Ni9 cuboctahedra, faces with six equivalent NbNb6Ni6 cuboctahedra, and faces with fourteen NiNi12 cuboctahedra. All Nb–Nb bond lengths are 2.69 Å. All Nb–Ni bond lengths are 2.69 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent NiNi12 cuboctahedra, corners with twelve equivalent NbNb6Ni6 cuboctahedra, edges with eighteen NiNi12 cuboctahedra, faces with two equivalent NbNb6Ni6 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are six shorter (2.50 Å) and six longer (2.69 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to three equivalent Nb and nine Ni atoms to form distorted NiNb3Ni9 cuboctahedra that share corners with eighteen equivalent NiNb3Ni9 cuboctahedra, edges with six equivalent NbNb6Ni6 cuboctahedra, edges with twelve NiNi12 cuboctahedra, faces with six equivalent NbNb6Ni6 cuboctahedra, and faces withmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1220420

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:: 1654700

DOI:: https://doi.org/10.17188/1654700

Citation Formats


                    The Materials Project. Materials Data on NbNi3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1654700.

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                    The Materials Project. Materials Data on NbNi3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654700

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                    The Materials Project. 2019.  
"Materials Data on NbNi3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654700.  https://www.osti.gov/servlets/purl/1654700. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1654700,

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

  author       = {The Materials Project},

  abstractNote = {Ni3Nb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Ni atoms to form NbNb6Ni6 cuboctahedra that share corners with six equivalent NbNb6Ni6 cuboctahedra, corners with twelve equivalent NiNi12 cuboctahedra, edges with six equivalent NbNb6Ni6 cuboctahedra, edges with twelve equivalent NiNb3Ni9 cuboctahedra, faces with six equivalent NbNb6Ni6 cuboctahedra, and faces with fourteen NiNi12 cuboctahedra. All Nb–Nb bond lengths are 2.69 Å. All Nb–Ni bond lengths are 2.69 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent NiNi12 cuboctahedra, corners with twelve equivalent NbNb6Ni6 cuboctahedra, edges with eighteen NiNi12 cuboctahedra, faces with two equivalent NbNb6Ni6 cuboctahedra, and faces with eighteen NiNi12 cuboctahedra. There are six shorter (2.50 Å) and six longer (2.69 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to three equivalent Nb and nine Ni atoms to form distorted NiNb3Ni9 cuboctahedra that share corners with eighteen equivalent NiNb3Ni9 cuboctahedra, edges with six equivalent NbNb6Ni6 cuboctahedra, edges with twelve NiNi12 cuboctahedra, faces with six equivalent NbNb6Ni6 cuboctahedra, and faces with fourteen NiNi12 cuboctahedra. All Ni–Ni bond lengths are 2.69 Å.},

  doi          = {10.17188/1654700},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1654700

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