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Title: Materials Data on CoHRu3(CO)13 by Materials Project

Abstract

RuRu2HCo(CO)4(CO)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, four Co(CO)4 clusters, and four Ru2H clusters. In each Co(CO)4 cluster, Co2+ is bonded in a distorted trigonal pyramidal geometry to four C+0.92+ atoms. There are a spread of Co–C bond distances ranging from 1.75–1.89 Å. There are four inequivalent C+0.92+ sites. In the first C+0.92+ site, C+0.92+ is bonded in a distorted bent 150 degrees geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+0.92+ site, C+0.92+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.92+ site, C+0.92+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+0.92+ site, C+0.92+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the second O2- site, O2-more » is bonded in a single-bond geometry to one C+0.92+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In each Ru2H cluster, Ru+3.67+ is bonded in a 1-coordinate geometry to one H1+ atom. The Ru–H bond length is 1.80 Å. H1+ is bonded in a bent 120 degrees geometry to two equivalent Ru+3.67+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-735485
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; CoHRu3(CO)13; C-Co-H-O-Ru
OSTI Identifier:
1287793
DOI:
10.17188/1287793

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CoHRu3(CO)13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287793.
Persson, Kristin, & Project, Materials. Materials Data on CoHRu3(CO)13 by Materials Project. United States. doi:10.17188/1287793.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CoHRu3(CO)13 by Materials Project". United States. doi:10.17188/1287793. https://www.osti.gov/servlets/purl/1287793. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287793,
title = {Materials Data on CoHRu3(CO)13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {RuRu2HCo(CO)4(CO)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, four Co(CO)4 clusters, and four Ru2H clusters. In each Co(CO)4 cluster, Co2+ is bonded in a distorted trigonal pyramidal geometry to four C+0.92+ atoms. There are a spread of Co–C bond distances ranging from 1.75–1.89 Å. There are four inequivalent C+0.92+ sites. In the first C+0.92+ site, C+0.92+ is bonded in a distorted bent 150 degrees geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the second C+0.92+ site, C+0.92+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.92+ site, C+0.92+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. In the fourth C+0.92+ site, C+0.92+ is bonded in a distorted single-bond geometry to one Co2+ and one O2- atom. The C–O bond length is 1.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In each Ru2H cluster, Ru+3.67+ is bonded in a 1-coordinate geometry to one H1+ atom. The Ru–H bond length is 1.80 Å. H1+ is bonded in a bent 120 degrees geometry to two equivalent Ru+3.67+ atoms.},
doi = {10.17188/1287793},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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