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Title: Materials Data on KRu(NO2)4 by Materials Project

Abstract

KRuN3O7NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one KRuN3O7 framework. In the KRuN3O7 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.26 Å. Ru5+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Ru–O bond length. There are three inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the third N+2.50+ site, N+2.50+ 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a distortedmore » single-bond geometry to one K1+ and one N+2.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one N+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two equivalent Ru5+ atoms.« less

Publication Date:
Other Number(s):
mp-1203796
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; KRu(NO2)4; K-N-O-Ru
OSTI Identifier:
1654387
DOI:
https://doi.org/10.17188/1654387

Citation Formats

The Materials Project. Materials Data on KRu(NO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654387.
The Materials Project. Materials Data on KRu(NO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1654387
The Materials Project. 2020. "Materials Data on KRu(NO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1654387. https://www.osti.gov/servlets/purl/1654387. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1654387,
title = {Materials Data on KRu(NO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KRuN3O7NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one KRuN3O7 framework. In the KRuN3O7 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.26 Å. Ru5+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There is one shorter (1.96 Å) and one longer (1.97 Å) Ru–O bond length. There are three inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the third N+2.50+ site, N+2.50+ 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one N+2.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two equivalent Ru5+ atoms.},
doi = {10.17188/1654387},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}