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Title: Materials Data on Na3W2N5 by Materials Project

Abstract

Na3W2N5 is Chalcostibite-like structured and crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four 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 2.48–2.77 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.35–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.36 Å) and two longer (2.41 Å) Na–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.77–1.98 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances rangingmore » from 1.78–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Na1+ and one W6+ atom. In the second N3- site, N3- is bonded to four Na1+ and one W6+ atom to form distorted NNa4W trigonal bipyramids that share corners with two equivalent NNa4W trigonal bipyramids, corners with three equivalent NNa2W2 trigonal pyramids, and an edgeedge with one NNa4W trigonal bipyramid. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Na1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded to two Na1+ and two W6+ atoms to form distorted NNa2W2 trigonal pyramids that share corners with three equivalent NNa4W trigonal bipyramids and a cornercorner with one NNa2W2 trigonal pyramid.« less

Publication Date:
Other Number(s):
mp-1029565
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; Na3W2N5; N-Na-W
OSTI Identifier:
1745756
DOI:
https://doi.org/10.17188/1745756

Citation Formats

The Materials Project. Materials Data on Na3W2N5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745756.
The Materials Project. Materials Data on Na3W2N5 by Materials Project. United States. doi:https://doi.org/10.17188/1745756
The Materials Project. 2020. "Materials Data on Na3W2N5 by Materials Project". United States. doi:https://doi.org/10.17188/1745756. https://www.osti.gov/servlets/purl/1745756. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745756,
title = {Materials Data on Na3W2N5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3W2N5 is Chalcostibite-like structured and crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four 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 2.48–2.77 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.35–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.52–2.96 Å. In the fourth Na1+ site, Na1+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.36 Å) and two longer (2.41 Å) Na–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.77–1.98 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Na1+ and one W6+ atom. In the second N3- site, N3- is bonded to four Na1+ and one W6+ atom to form distorted NNa4W trigonal bipyramids that share corners with two equivalent NNa4W trigonal bipyramids, corners with three equivalent NNa2W2 trigonal pyramids, and an edgeedge with one NNa4W trigonal bipyramid. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Na1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded to two Na1+ and two W6+ atoms to form distorted NNa2W2 trigonal pyramids that share corners with three equivalent NNa4W trigonal bipyramids and a cornercorner with one NNa2W2 trigonal pyramid.},
doi = {10.17188/1745756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}