Materials Data on NbN by Materials Project

doi:10.17188/1201275

Title: Materials Data on NbN by Materials Project

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Abstract

NbN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner and edge-sharing NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.23 Å. N3- is bonded to six equivalent Nb3+ atoms to form a mixture of corner, edge, and face-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°.

Publication Date:: 2020-07-20

Other Number(s):: mp-2701

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; N-Nb; NbN; crystal structure

OSTI Identifier:: 1201275

DOI:: https://doi.org/10.17188/1201275

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                    Materials Data on NbN by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201275.

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                    Materials Data on NbN by Materials Project.  United States.  doi:https://doi.org/10.17188/1201275

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                    2020.  
"Materials Data on NbN by Materials Project".  United States.  doi:https://doi.org/10.17188/1201275.  https://www.osti.gov/servlets/purl/1201275. Pub date:Mon Jul 20 04:00:00 UTC 2020

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@article{osti_1201275,

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

  
  abstractNote = {NbN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner and edge-sharing NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.23 Å. N3- is bonded to six equivalent Nb3+ atoms to form a mixture of corner, edge, and face-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°.},

  doi          = {10.17188/1201275},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1201275

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NbN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb3+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are three shorter (2.23 Å) and three longer (2.26 Å) Nb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Nb3+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. In the second N3- site, N3- is bonded to six equivalent Nb3+more »« less

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