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Title: Materials Data on NaC2(NO)4 by Materials Project

Abstract

NaC2(NO)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaC2(NO)4 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded in a 7-coordinate geometry to one N and six O2- atoms. The Na–N bond length is 2.48 Å. There are a spread of Na–O bond distances ranging from 2.26–3.07 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to two N and one O2- atom. There is one shorter (1.40 Å) and one longer (1.46 Å) C–N bond length. The C–O bond length is 1.24 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.31–1.43 Å. There are four inequivalent N sites. In the first N site, N is bonded in a distorted water-like geometry to one C+3.50+ and one N atom. The N–N bond length is 1.29 Å. In the second N site, N is bonded in a 1-coordinate geometry to one Na1+, one C+3.50+, and one N atom. In the third N site, N is bonded in a water-like geometrymore » to two C+3.50+ atoms. In the fourth N site, N is bonded in a trigonal planar geometry to one C+3.50+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and one N atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one N atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C+3.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1180486
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaC2(NO)4; C-N-Na-O
OSTI Identifier:
1740957
DOI:
https://doi.org/10.17188/1740957

Citation Formats

The Materials Project. Materials Data on NaC2(NO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740957.
The Materials Project. Materials Data on NaC2(NO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1740957
The Materials Project. 2020. "Materials Data on NaC2(NO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1740957. https://www.osti.gov/servlets/purl/1740957. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740957,
title = {Materials Data on NaC2(NO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaC2(NO)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaC2(NO)4 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded in a 7-coordinate geometry to one N and six O2- atoms. The Na–N bond length is 2.48 Å. There are a spread of Na–O bond distances ranging from 2.26–3.07 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to two N and one O2- atom. There is one shorter (1.40 Å) and one longer (1.46 Å) C–N bond length. The C–O bond length is 1.24 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.31–1.43 Å. There are four inequivalent N sites. In the first N site, N is bonded in a distorted water-like geometry to one C+3.50+ and one N atom. The N–N bond length is 1.29 Å. In the second N site, N is bonded in a 1-coordinate geometry to one Na1+, one C+3.50+, and one N atom. In the third N site, N is bonded in a water-like geometry to two C+3.50+ atoms. In the fourth N site, N is bonded in a trigonal planar geometry to one C+3.50+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and one N atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one N atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C+3.50+ atom.},
doi = {10.17188/1740957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}