Materials Data on Nb8N5 by Materials Project

doi:10.17188/1710363

Title: Materials Data on Nb8N5 by Materials Project

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Abstract

Nb8N5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a rectangular see-saw-like geometry to four equivalent N atoms. All Nb–N bond lengths are 2.19 Å. In the second Nb site, Nb is bonded to five N atoms to form corner-sharing NbN5 square pyramids. There are four shorter (2.19 Å) and one longer (2.21 Å) Nb–N bond lengths. In the third Nb site, Nb is bonded in a linear geometry to two equivalent N atoms. Both Nb–N bond lengths are 2.20 Å. In the fourth Nb site, Nb is bonded in a square co-planar geometry to four N atoms. All Nb–N bond lengths are 2.19 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1220479

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; Nb8N5; N-Nb

OSTI Identifier:: 1710363

DOI:: https://doi.org/10.17188/1710363

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                    The Materials Project. Materials Data on Nb8N5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1710363.

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                    The Materials Project. Materials Data on Nb8N5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1710363

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                    The Materials Project. 2020.  
"Materials Data on Nb8N5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1710363.  https://www.osti.gov/servlets/purl/1710363. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1710363,

  title        = {Materials Data on Nb8N5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb8N5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a rectangular see-saw-like geometry to four equivalent N atoms. All Nb–N bond lengths are 2.19 Å. In the second Nb site, Nb is bonded to five N atoms to form corner-sharing NbN5 square pyramids. There are four shorter (2.19 Å) and one longer (2.21 Å) Nb–N bond lengths. In the third Nb site, Nb is bonded in a linear geometry to two equivalent N atoms. Both Nb–N bond lengths are 2.20 Å. In the fourth Nb site, Nb is bonded in a square co-planar geometry to four N atoms. All Nb–N bond lengths are 2.19 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1710363},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1710363

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