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Title: Materials Data on RbNa5(WN3)2 by Materials Project

Abstract

RbNa5(WN3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.93 Å) and one longer (3.17 Å) Rb–N bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 3.00–3.23 Å. There are ten 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 2.43–2.80 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.40–2.52 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 2.51–2.92 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are amore » spread of Na–N bond distances ranging from 2.42–2.85 Å. In the fifth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.44–2.49 Å. In the sixth 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 2.44–2.69 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–2.83 Å. In the eighth 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 2.51–2.77 Å. In the ninth 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 2.51–3.08 Å. In the tenth 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 2.52–2.82 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra and corners with four NaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.94 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.96 Å. In the fourth 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 1.84–1.94 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the third N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form NNa4W2 octahedra that share corners with two equivalent NNa4W2 octahedra and an edgeedge with one NRbNa3W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to one Rb1+, three Na1+, and one W6+ atom. In the sixth N3- site, N3- is bonded to one Rb1+, three Na1+, and two W6+ atoms to form distorted edge-sharing NRbNa3W2 octahedra. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom. In the tenth N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form distorted NNa4W2 octahedra that share corners with two equivalent NNa4W2 octahedra and an edgeedge with one NRbNa3W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the eleventh N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, three Na1+, and two W6+ atoms.« less

Publication Date:
Other Number(s):
mp-571412
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; RbNa5(WN3)2; N-Na-Rb-W
OSTI Identifier:
1276243
DOI:
https://doi.org/10.17188/1276243

Citation Formats

The Materials Project. Materials Data on RbNa5(WN3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276243.
The Materials Project. Materials Data on RbNa5(WN3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1276243
The Materials Project. 2020. "Materials Data on RbNa5(WN3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1276243. https://www.osti.gov/servlets/purl/1276243. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1276243,
title = {Materials Data on RbNa5(WN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbNa5(WN3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.93 Å) and one longer (3.17 Å) Rb–N bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 3.00–3.23 Å. There are ten 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 2.43–2.80 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.40–2.52 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 2.51–2.92 Å. In the fourth 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 2.42–2.85 Å. In the fifth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.44–2.49 Å. In the sixth 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 2.44–2.69 Å. In the seventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.39–2.83 Å. In the eighth 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 2.51–2.77 Å. In the ninth 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 2.51–3.08 Å. In the tenth 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 2.52–2.82 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra and corners with four NaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.84–1.94 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.94 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two NaN4 tetrahedra and corners with two WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.96 Å. In the fourth 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 1.84–1.94 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the third N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form NNa4W2 octahedra that share corners with two equivalent NNa4W2 octahedra and an edgeedge with one NRbNa3W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to one Rb1+, three Na1+, and one W6+ atom. In the sixth N3- site, N3- is bonded to one Rb1+, three Na1+, and two W6+ atoms to form distorted edge-sharing NRbNa3W2 octahedra. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the eighth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom. In the tenth N3- site, N3- is bonded to four Na1+ and two W6+ atoms to form distorted NNa4W2 octahedra that share corners with two equivalent NNa4W2 octahedra and an edgeedge with one NRbNa3W2 octahedra. The corner-sharing octahedral tilt angles are 45°. In the eleventh N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one W6+ atom. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to one Rb1+, three Na1+, and two W6+ atoms.},
doi = {10.17188/1276243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}