Materials Data on Nb3N5 by Materials Project

doi:10.17188/1289474

Title: Materials Data on Nb3N5 by Materials Project

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Abstract

Nb3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Nb–N bond distances ranging from 1.96–2.33 Å. In the second Nb5+ site, Nb5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Nb–N bond distances ranging from 2.06–2.13 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Nb5+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-754556

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; Nb3N5; N-Nb

OSTI Identifier:: 1289474

DOI:: https://doi.org/10.17188/1289474

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                    The Materials Project. Materials Data on Nb3N5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289474.

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                    The Materials Project. Materials Data on Nb3N5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289474

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                    The Materials Project. 2020.  
"Materials Data on Nb3N5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289474.  https://www.osti.gov/servlets/purl/1289474. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1289474,

  title        = {Materials Data on Nb3N5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Nb–N bond distances ranging from 1.96–2.33 Å. In the second Nb5+ site, Nb5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Nb–N bond distances ranging from 2.06–2.13 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Nb5+ atoms.},

  doi          = {10.17188/1289474},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289474

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