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Title: Materials Data on K2Ru(NO2)5 by Materials Project

Abstract

K2RuN4O9NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one K2RuN4O9 framework. In the K2RuN4O9 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.35 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.35 Å. Ru5+ is bonded in a single-bond geometry to one O2- atom. The Ru–O bond length is 1.80 Å. There are four inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ 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. In the second N+2.60+ site, N+2.60+ 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. In the third N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å)more » and one longer (1.26 Å) N–O bond length. In the fourth N+2.60+ site, N+2.60+ is bonded in a 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N+2.60+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N+2.60+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.60+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N+2.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one N+2.60+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N+2.60+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.60+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.60+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197421
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; K2Ru(NO2)5; K-N-O-Ru
OSTI Identifier:
1740629
DOI:
https://doi.org/10.17188/1740629

Citation Formats

The Materials Project. Materials Data on K2Ru(NO2)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740629.
The Materials Project. Materials Data on K2Ru(NO2)5 by Materials Project. United States. doi:https://doi.org/10.17188/1740629
The Materials Project. 2020. "Materials Data on K2Ru(NO2)5 by Materials Project". United States. doi:https://doi.org/10.17188/1740629. https://www.osti.gov/servlets/purl/1740629. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1740629,
title = {Materials Data on K2Ru(NO2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2RuN4O9NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one K2RuN4O9 framework. In the K2RuN4O9 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.35 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.35 Å. Ru5+ is bonded in a single-bond geometry to one O2- atom. The Ru–O bond length is 1.80 Å. There are four inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ 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. In the second N+2.60+ site, N+2.60+ 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. In the third N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the fourth N+2.60+ site, N+2.60+ is bonded in a 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N+2.60+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N+2.60+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.60+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N+2.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one N+2.60+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N+2.60+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.60+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.60+ atom.},
doi = {10.17188/1740629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}