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Title: Materials Data on NaSeNO6 by Materials Project

Abstract

NaSeO4NaNSeO7NO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two nitroxyl molecules; one NaNSeO7 cluster; and one NaSeO4 ribbon oriented in the (1, 0, 0) direction. In the NaNSeO7 cluster, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.38 Å. N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.39 Å) N–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one Se6+ atom. In the fifthmore » O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one O2- atom. In the NaSeO4 ribbon, Na1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. Se6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.69 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1180620
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; NaSeNO6; N-Na-O-Se
OSTI Identifier:
1656387
DOI:
https://doi.org/10.17188/1656387

Citation Formats

The Materials Project. Materials Data on NaSeNO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656387.
The Materials Project. Materials Data on NaSeNO6 by Materials Project. United States. doi:https://doi.org/10.17188/1656387
The Materials Project. 2020. "Materials Data on NaSeNO6 by Materials Project". United States. doi:https://doi.org/10.17188/1656387. https://www.osti.gov/servlets/purl/1656387. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1656387,
title = {Materials Data on NaSeNO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSeO4NaNSeO7NO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two nitroxyl molecules; one NaNSeO7 cluster; and one NaSeO4 ribbon oriented in the (1, 0, 0) direction. In the NaNSeO7 cluster, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.38 Å. N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.39 Å) N–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one O2- atom. In the NaSeO4 ribbon, Na1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. Se6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.69 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one O2- atom.},
doi = {10.17188/1656387},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}