skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KCBr(NO2)2 by Materials Project

Abstract

KCBr(NO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one KCBr(NO2)2 cluster. K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.89 Å) and one longer (2.71 Å) K–O bond lengths. C4+ is bonded in a 1-coordinate geometry to two N1- atoms. There is one shorter (0.97 Å) and one longer (1.62 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 3-coordinate geometry to one C4+ and two O2- atoms. There is one shorter (1.34 Å) and one longer (1.49 Å) N–O bond length. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and three O2- atoms. There are a spread of N–O bond distances ranging from 0.99–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one N1-, and one Br5+ atom.more » The O–Br bond length is 2.09 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two N1- atoms. Br5+ is bonded in a single-bond geometry to one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558178
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; KCBr(NO2)2; Br-C-K-N-O
OSTI Identifier:
1270203
DOI:
10.17188/1270203

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCBr(NO2)2 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1270203.
Persson, Kristin, & Project, Materials. Materials Data on KCBr(NO2)2 by Materials Project. United States. doi:10.17188/1270203.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on KCBr(NO2)2 by Materials Project". United States. doi:10.17188/1270203. https://www.osti.gov/servlets/purl/1270203. Pub date:Mon May 05 00:00:00 EDT 2014
@article{osti_1270203,
title = {Materials Data on KCBr(NO2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCBr(NO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one KCBr(NO2)2 cluster. K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.89 Å) and one longer (2.71 Å) K–O bond lengths. C4+ is bonded in a 1-coordinate geometry to two N1- atoms. There is one shorter (0.97 Å) and one longer (1.62 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 3-coordinate geometry to one C4+ and two O2- atoms. There is one shorter (1.34 Å) and one longer (1.49 Å) N–O bond length. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and three O2- atoms. There are a spread of N–O bond distances ranging from 0.99–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one N1-, and one Br5+ atom. The O–Br bond length is 2.09 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two N1- atoms. Br5+ is bonded in a single-bond geometry to one O2- atom.},
doi = {10.17188/1270203},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}

Dataset:

Save / Share: