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Title: Materials Data on Na4ReN3 by Materials Project

Abstract

Na4ReN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.58 Å. In the second Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.34–2.49 Å. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.44–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.47–2.62 Å. Re5+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Re–N bond distances ranging from 1.81–1.83 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Re5+ atom. In the second N3-more » site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Re5+ atom. In the third N3- site, N3- is bonded to five Na1+ and one Re5+ atom to form distorted corner-sharing NNa5Re octahedra. The corner-sharing octahedral tilt angles are 55°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-10419
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; Na4ReN3; N-Na-Re
OSTI Identifier:
1187103
DOI:
10.17188/1187103

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na4ReN3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1187103.
Persson, Kristin, & Project, Materials. Materials Data on Na4ReN3 by Materials Project. United States. doi:10.17188/1187103.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Na4ReN3 by Materials Project". United States. doi:10.17188/1187103. https://www.osti.gov/servlets/purl/1187103. Pub date:Sat May 20 00:00:00 EDT 2017
@article{osti_1187103,
title = {Materials Data on Na4ReN3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na4ReN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.58 Å. In the second Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.34–2.49 Å. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.44–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.47–2.62 Å. Re5+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Re–N bond distances ranging from 1.81–1.83 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Re5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Re5+ atom. In the third N3- site, N3- is bonded to five Na1+ and one Re5+ atom to form distorted corner-sharing NNa5Re octahedra. The corner-sharing octahedral tilt angles are 55°.},
doi = {10.17188/1187103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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