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Title: Materials Data on Cs5Na(W2N5)2 by Materials Project

Abstract

Cs5Na(W2N5)2 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.23–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.48–3.74 Å. Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 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 a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra thatmore » share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.92 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one W6+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to three Cs1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Cs1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two W6+ atoms.« less

Publication Date:
Other Number(s):
mp-1203906
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; Cs5Na(W2N5)2; Cs-N-Na-W
OSTI Identifier:
1663696
DOI:
https://doi.org/10.17188/1663696

Citation Formats

The Materials Project. Materials Data on Cs5Na(W2N5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663696.
The Materials Project. Materials Data on Cs5Na(W2N5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663696
The Materials Project. 2020. "Materials Data on Cs5Na(W2N5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663696. https://www.osti.gov/servlets/purl/1663696. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1663696,
title = {Materials Data on Cs5Na(W2N5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs5Na(W2N5)2 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.23–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.48–3.74 Å. Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with four WN4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 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 a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.92 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Na1+, and one W6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one W6+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to three Cs1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Cs1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two W6+ atoms.},
doi = {10.17188/1663696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}