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

Title: Materials Data on H3Ru3Rh(CO)12 by Materials Project

Abstract

Rh(RuH(CO)3)3(CO)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six formaldehyde molecules, two rhodium molecules, and two RuH(CO)3 clusters. In each RuH(CO)3 cluster, there are three inequivalent Ru+3.33+ sites. In the first Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to three C+0.67+ and two H1+ atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Ru–C bond length. There is one shorter (1.79 Å) and one longer (1.83 Å) Ru–H bond length. In the second Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to three C+0.67+ and two H1+ atoms. All Ru–C bond lengths are 1.91 Å. Both Ru–H bond lengths are 1.80 Å. In the third Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to three C+0.67+ and two H1+ atoms. All Ru–C bond lengths are 1.91 Å. There is one shorter (1.79 Å) and one longer (1.80 Å) Ru–H bond length. There are nine inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.67+ site, C+0.67+ is bonded in a single-bond geometry tomore » one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru+3.33+ atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Ru+3.33+ atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Ru+3.33+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-731160
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; H3Ru3Rh(CO)12; C-H-O-Rh-Ru
OSTI Identifier:
1287671
DOI:
10.17188/1287671

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H3Ru3Rh(CO)12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287671.
Persson, Kristin, & Project, Materials. Materials Data on H3Ru3Rh(CO)12 by Materials Project. United States. doi:10.17188/1287671.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H3Ru3Rh(CO)12 by Materials Project". United States. doi:10.17188/1287671. https://www.osti.gov/servlets/purl/1287671. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1287671,
title = {Materials Data on H3Ru3Rh(CO)12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rh(RuH(CO)3)3(CO)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six formaldehyde molecules, two rhodium molecules, and two RuH(CO)3 clusters. In each RuH(CO)3 cluster, there are three inequivalent Ru+3.33+ sites. In the first Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to three C+0.67+ and two H1+ atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Ru–C bond length. There is one shorter (1.79 Å) and one longer (1.83 Å) Ru–H bond length. In the second Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to three C+0.67+ and two H1+ atoms. All Ru–C bond lengths are 1.91 Å. Both Ru–H bond lengths are 1.80 Å. In the third Ru+3.33+ site, Ru+3.33+ is bonded in a 5-coordinate geometry to three C+0.67+ and two H1+ atoms. All Ru–C bond lengths are 1.91 Å. There is one shorter (1.79 Å) and one longer (1.80 Å) Ru–H bond length. There are nine inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+0.67+ site, C+0.67+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru+3.33+ atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Ru+3.33+ atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Ru+3.33+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.67+ atom.},
doi = {10.17188/1287671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: