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Title: Materials Data on Na3WN3 by Materials Project

Abstract

Na3WN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.73 Å. In the second 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 2.47–3.02 Å. In the third 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 2.38–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–2.64 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.64 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.71 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bondedmore » to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.96 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 1.84–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Na1+ and two W6+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two W6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the fourth N3- site, N3- is bonded to five Na1+ and one W6+ atom to form a mixture of distorted corner and edge-sharing NNa5W octahedra. The corner-sharing octahedra tilt angles range from 49–55°. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the sixth N3- site, N3- is bonded to five Na1+ and one W6+ atom to form a mixture of corner and edge-sharing NNa5W octahedra. The corner-sharing octahedra tilt angles range from 49–55°.« less

Publication Date:
Other Number(s):
mp-16839
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; Na3WN3; N-Na-W
OSTI Identifier:
1192200
DOI:
https://doi.org/10.17188/1192200

Citation Formats

The Materials Project. Materials Data on Na3WN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192200.
The Materials Project. Materials Data on Na3WN3 by Materials Project. United States. doi:https://doi.org/10.17188/1192200
The Materials Project. 2020. "Materials Data on Na3WN3 by Materials Project". United States. doi:https://doi.org/10.17188/1192200. https://www.osti.gov/servlets/purl/1192200. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192200,
title = {Materials Data on Na3WN3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3WN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.44–2.73 Å. In the second 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 2.47–3.02 Å. In the third 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 2.38–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.36–2.64 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.64 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.71 Å. 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 1.84–1.96 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 1.84–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Na1+ and two W6+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two W6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the fourth N3- site, N3- is bonded to five Na1+ and one W6+ atom to form a mixture of distorted corner and edge-sharing NNa5W octahedra. The corner-sharing octahedra tilt angles range from 49–55°. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the sixth N3- site, N3- is bonded to five Na1+ and one W6+ atom to form a mixture of corner and edge-sharing NNa5W octahedra. The corner-sharing octahedra tilt angles range from 49–55°.},
doi = {10.17188/1192200},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}