Materials Data on NaNbN2 by Materials Project

doi:10.17188/1749612

Title: Materials Data on NaNbN2 by Materials Project

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Abstract

NaNbN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.98 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 trigonal pyramids that share corners with eight NbN4 tetrahedra and corners with two equivalent NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.51–2.80 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four NbN4 tetrahedra and corners with five equivalent NaN4 trigonal pyramids. There are a spread of Nb–N bond distances ranging from 1.95–1.97 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four NbN4 tetrahedra and corners with three equivalent NaN4 trigonal pyramids. There are a spread of Nb–N bond distances ranging from 1.94–1.98 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1030657

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; NaNbN2; N-Na-Nb

OSTI Identifier:: 1749612

DOI:: https://doi.org/10.17188/1749612

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                    The Materials Project. Materials Data on NaNbN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749612.

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                    The Materials Project. Materials Data on NaNbN2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749612

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                    The Materials Project. 2020.  
"Materials Data on NaNbN2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749612.  https://www.osti.gov/servlets/purl/1749612. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1749612,

  title        = {Materials Data on NaNbN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaNbN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.98 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 trigonal pyramids that share corners with eight NbN4 tetrahedra and corners with two equivalent NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.51–2.80 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four NbN4 tetrahedra and corners with five equivalent NaN4 trigonal pyramids. There are a spread of Nb–N bond distances ranging from 1.95–1.97 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with four NbN4 tetrahedra and corners with three equivalent NaN4 trigonal pyramids. There are a spread of Nb–N bond distances ranging from 1.94–1.98 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1749612},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1749612

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