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Title: Materials Data on RbNa11(WN3)4 by Materials Project

Abstract

RbNa11(WN3)4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.12–3.42 Å. There are six 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 2.42–2.82 Å. In the second 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 2.45–2.92 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–3.10 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with four WN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.37–2.47 Å. In the fifth 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 2.45–2.75 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometrymore » to four N3- atoms. There are two shorter (2.52 Å) and two longer (2.84 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 WN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two equivalent WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.95 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two equivalent WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to one Rb1+, five Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, five Na1+, and one W6+ atom. In the third N3- site, N3- is bonded in a 7-coordinate geometry to one Rb1+, five Na1+, and one W6+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, three Na1+, and two W6+ atoms. 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 in a distorted rectangular see-saw-like geometry to three Na1+ and two W6+ atoms.« less

Publication Date:
Other Number(s):
mp-569098
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; RbNa11(WN3)4; N-Na-Rb-W
OSTI Identifier:
1274933
DOI:
10.17188/1274933

Citation Formats

The Materials Project. Materials Data on RbNa11(WN3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274933.
The Materials Project. Materials Data on RbNa11(WN3)4 by Materials Project. United States. doi:10.17188/1274933.
The Materials Project. 2020. "Materials Data on RbNa11(WN3)4 by Materials Project". United States. doi:10.17188/1274933. https://www.osti.gov/servlets/purl/1274933. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274933,
title = {Materials Data on RbNa11(WN3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {RbNa11(WN3)4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.12–3.42 Å. There are six 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 2.42–2.82 Å. In the second 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 2.45–2.92 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–3.10 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with four WN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.37–2.47 Å. In the fifth 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 2.45–2.75 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.52 Å) and two longer (2.84 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 WN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two equivalent WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.95 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra and corners with two equivalent WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.96 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to one Rb1+, five Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, five Na1+, and one W6+ atom. In the third N3- site, N3- is bonded in a 7-coordinate geometry to one Rb1+, five Na1+, and one W6+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, three Na1+, and two W6+ atoms. 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 in a distorted rectangular see-saw-like geometry to three Na1+ and two W6+ atoms.},
doi = {10.17188/1274933},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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