Materials Data on CoHRu(CO)6 by Materials Project
RuCoH(CO)2(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two formaldehyde molecules and four RuCoH(CO)2 clusters. In each RuCoH(CO)2 cluster, there are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a single-bond geometry to one H1+ atom. The Ru–H bond length is 1.79 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted bent 120 degrees geometry to two H1+ atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Ru–H bond length. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a distorted T-shaped geometry to two C+1.33+ and one H1+ atom. There is one shorter (1.75 Å) and one longer (1.77 Å) Co–C bond length. The Co–H bond length is 1.71 Å. In the second Co1+ site, Co1+ is bonded in a 3-coordinate geometry to two C+1.33+ and one H1+ atom. There is one shorter (1.75 Å) and one longer (1.78 Å) Co–C bond length. The Co–H bond length is 1.75 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru2+ atoms. In the second H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Ru2+ and two Co1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1288322
- Report Number(s):
- mp-744756
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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