Materials Data on Nb3Cr by Materials Project

doi:10.17188/1317571

Title: Materials Data on Nb3Cr by Materials Project

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Abstract

Nb3Cr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted square co-planar geometry to eight equivalent Nb and four equivalent Cr atoms. All Nb–Nb bond lengths are 3.05 Å. All Nb–Cr bond lengths are 2.68 Å. In the second Nb site, Nb is bonded to eight Nb and four equivalent Cr atoms to form NbNb8Cr4 cuboctahedra that share corners with twelve equivalent NbNb8Cr4 cuboctahedra, edges with eight equivalent NbNb8Cr4 cuboctahedra, edges with eight equivalent CrNb12 cuboctahedra, faces with four equivalent CrNb12 cuboctahedra, and faces with ten equivalent NbNb8Cr4 cuboctahedra. All Nb–Nb bond lengths are 2.68 Å. All Nb–Cr bond lengths are 3.05 Å. Cr is bonded to twelve Nb atoms to form CrNb12 cuboctahedra that share corners with four equivalent CrNb12 cuboctahedra, edges with eight equivalent CrNb12 cuboctahedra, edges with sixteen equivalent NbNb8Cr4 cuboctahedra, faces with four equivalent CrNb12 cuboctahedra, and faces with eight equivalent NbNb8Cr4 cuboctahedra.

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-999441

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; Nb3Cr; Cr-Nb

OSTI Identifier:: 1317571

DOI:: https://doi.org/10.17188/1317571

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                    The Materials Project. Materials Data on Nb3Cr by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1317571.

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                    The Materials Project. Materials Data on Nb3Cr by Materials Project.  United States.  doi:https://doi.org/10.17188/1317571

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                    The Materials Project. 2020.  
"Materials Data on Nb3Cr by Materials Project".  United States.  doi:https://doi.org/10.17188/1317571.  https://www.osti.gov/servlets/purl/1317571. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1317571,

  title        = {Materials Data on Nb3Cr by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3Cr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted square co-planar geometry to eight equivalent Nb and four equivalent Cr atoms. All Nb–Nb bond lengths are 3.05 Å. All Nb–Cr bond lengths are 2.68 Å. In the second Nb site, Nb is bonded to eight Nb and four equivalent Cr atoms to form NbNb8Cr4 cuboctahedra that share corners with twelve equivalent NbNb8Cr4 cuboctahedra, edges with eight equivalent NbNb8Cr4 cuboctahedra, edges with eight equivalent CrNb12 cuboctahedra, faces with four equivalent CrNb12 cuboctahedra, and faces with ten equivalent NbNb8Cr4 cuboctahedra. All Nb–Nb bond lengths are 2.68 Å. All Nb–Cr bond lengths are 3.05 Å. Cr is bonded to twelve Nb atoms to form CrNb12 cuboctahedra that share corners with four equivalent CrNb12 cuboctahedra, edges with eight equivalent CrNb12 cuboctahedra, edges with sixteen equivalent NbNb8Cr4 cuboctahedra, faces with four equivalent CrNb12 cuboctahedra, and faces with eight equivalent NbNb8Cr4 cuboctahedra.},

  doi          = {10.17188/1317571},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1317571

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