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Title: Materials Data on HRu6C16NO16 by Materials Project

Abstract

Ru(Ru(CO)2)2RuONRu2H(CO)6C(CO)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four methane molecules, four ruthenium molecules, eight Ru(CO)2 clusters, four Ru2H(CO)6 clusters, and four RuON clusters. In four of the Ru(CO)2 clusters, Ru3+ is bonded in a distorted L-shaped geometry to two C1+ atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Ru–C bond length. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In four of the Ru(CO)2 clusters, Ru3+ is bonded in a distorted L-shaped geometry to two C1+ atoms. Both Ru–C bond lengths are 1.89 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ ismore » bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In each Ru2H(CO)6 cluster, there are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a 4-coordinate geometry to three C1+ and one H1+ atom. There are a spread of Ru–C bond distances ranging from 1.93–1.95 Å. The Ru–H bond length is 1.82 Å. In the second Ru3+ site, Ru3+ is bonded in a 4-coordinate geometry to three C1+ and one H1+ atom. All Ru–C bond lengths are 1.93 Å. The Ru–H bond length is 1.81 Å. There are six inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. H1+ is bonded in a water-like geometry to two Ru3+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In each RuON cluster, Ru3+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.79 Å. N3- is bonded in a distorted linear geometry to one Ru3+ and one O2- atom. The N–O bond length is 1.18 Å. O2- is bonded in a single-bond geometry to one N3- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707833
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; HRu6C16NO16; C-H-N-O-Ru
OSTI Identifier:
1286483
DOI:
10.17188/1286483

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on HRu6C16NO16 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1286483.
Persson, Kristin, & Project, Materials. Materials Data on HRu6C16NO16 by Materials Project. United States. doi:10.17188/1286483.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on HRu6C16NO16 by Materials Project". United States. doi:10.17188/1286483. https://www.osti.gov/servlets/purl/1286483. Pub date:Sun Dec 21 00:00:00 EST 2014
@article{osti_1286483,
title = {Materials Data on HRu6C16NO16 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ru(Ru(CO)2)2RuONRu2H(CO)6C(CO)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules, four methane molecules, four ruthenium molecules, eight Ru(CO)2 clusters, four Ru2H(CO)6 clusters, and four RuON clusters. In four of the Ru(CO)2 clusters, Ru3+ is bonded in a distorted L-shaped geometry to two C1+ atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Ru–C bond length. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In four of the Ru(CO)2 clusters, Ru3+ is bonded in a distorted L-shaped geometry to two C1+ atoms. Both Ru–C bond lengths are 1.89 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In each Ru2H(CO)6 cluster, there are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a 4-coordinate geometry to three C1+ and one H1+ atom. There are a spread of Ru–C bond distances ranging from 1.93–1.95 Å. The Ru–H bond length is 1.82 Å. In the second Ru3+ site, Ru3+ is bonded in a 4-coordinate geometry to three C1+ and one H1+ atom. All Ru–C bond lengths are 1.93 Å. The Ru–H bond length is 1.81 Å. There are six inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C1+ site, C1+ is bonded in a single-bond geometry to one Ru3+ and one O2- atom. The C–O bond length is 1.16 Å. H1+ is bonded in a water-like geometry to two Ru3+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In each RuON cluster, Ru3+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.79 Å. N3- is bonded in a distorted linear geometry to one Ru3+ and one O2- atom. The N–O bond length is 1.18 Å. O2- is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1286483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {12}
}

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