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

Abstract

K(NO2)3C crystallizes in the tetragonal I4_1md 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 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.22 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to 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 one K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.

Publication Date:
Other Number(s):
mp-669555
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:
1281707
DOI:
10.17188/1281707

Citation Formats

The Materials Project. Materials Data on KC(NO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281707.
The Materials Project. Materials Data on KC(NO2)3 by Materials Project. United States. doi:10.17188/1281707.
The Materials Project. 2020. "Materials Data on KC(NO2)3 by Materials Project". United States. doi:10.17188/1281707. https://www.osti.gov/servlets/purl/1281707. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281707,
title = {Materials Data on KC(NO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K(NO2)3C crystallizes in the tetragonal I4_1md 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 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.22 Å. There are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to 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 one K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.},
doi = {10.17188/1281707},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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