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Title: Materials Data on NaNbN2 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-1030657
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaNbN2; N-Na-Nb
OSTI Identifier:
1749612
DOI:
https://doi.org/10.17188/1749612

Citation Formats

The Materials Project. Materials Data on NaNbN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749612.
The Materials Project. Materials Data on NaNbN2 by Materials Project. United States. doi:https://doi.org/10.17188/1749612
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
@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 = {2020},
month = {4}
}