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Title: Materials Data on KC(NO2)3 by Materials Project

Abstract

K(NO2)3C crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of eight methane molecules and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.08 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555972
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; KC(NO2)3; C-K-N-O
OSTI Identifier:
1269089
DOI:
10.17188/1269089

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KC(NO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269089.
Persson, Kristin, & Project, Materials. Materials Data on KC(NO2)3 by Materials Project. United States. doi:10.17188/1269089.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KC(NO2)3 by Materials Project". United States. doi:10.17188/1269089. https://www.osti.gov/servlets/purl/1269089. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269089,
title = {Materials Data on KC(NO2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K(NO2)3C crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of eight methane molecules and one K(NO2)3 framework. In the K(NO2)3 framework, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.08 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom.},
doi = {10.17188/1269089},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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