Materials Data on NbCrN3 by Materials Project

doi:10.17188/1680155

Title: Materials Data on NbCrN3 by Materials Project

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Abstract

CrNbN3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nb5+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are four shorter (2.07 Å) and four longer (2.65 Å) Nb–N bond lengths. Cr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.74 Å) and four longer (1.91 Å) Cr–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Nb5+ and one Cr4+ atom. In the second N3- site, N3- is bonded to four equivalent Cr4+ atoms to form a mixture of distorted edge and corner-sharing NCr4 tetrahedra. In the third N3- site, N3- is bonded to four equivalent Nb5+ atoms to form a mixture of edge and corner-sharing NNb4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1079356

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; NbCrN3; Cr-N-Nb

OSTI Identifier:: 1680155

DOI:: https://doi.org/10.17188/1680155

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                    The Materials Project. Materials Data on NbCrN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680155.

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                    The Materials Project. Materials Data on NbCrN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680155

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                    The Materials Project. 2020.  
"Materials Data on NbCrN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680155.  https://www.osti.gov/servlets/purl/1680155. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1680155,

  title        = {Materials Data on NbCrN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrNbN3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nb5+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are four shorter (2.07 Å) and four longer (2.65 Å) Nb–N bond lengths. Cr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.74 Å) and four longer (1.91 Å) Cr–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Nb5+ and one Cr4+ atom. In the second N3- site, N3- is bonded to four equivalent Cr4+ atoms to form a mixture of distorted edge and corner-sharing NCr4 tetrahedra. In the third N3- site, N3- is bonded to four equivalent Nb5+ atoms to form a mixture of edge and corner-sharing NNb4 tetrahedra.},

  doi          = {10.17188/1680155},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680155

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