U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-731160
- 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; H3Ru3Rh(CO)12; C-H-O-Rh-Ru
- OSTI Identifier:
- 1287671
- DOI:
- https://doi.org/10.17188/1287671
Citation Formats
The Materials Project. Materials Data on H3Ru3Rh(CO)12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287671.
The Materials Project. Materials Data on H3Ru3Rh(CO)12 by Materials Project. United States. doi:https://doi.org/10.17188/1287671
The Materials Project. 2020.
"Materials Data on H3Ru3Rh(CO)12 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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}
}
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