Materials Data on H2Ru4(CO)13 by Materials Project

Dataset · Wed Apr 29 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1287318· OSTI ID:1287318

The Materials Project

RuRu3H2(CO)9(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules, four ruthenium molecules, and four Ru3H2(CO)9 clusters. In two of the Ru3H2(CO)9 clusters, there are three inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a 5-coordinate geometry to three C+0.92+ and two H1+ atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Ru–C bond length. There is one shorter (1.77 Å) and one longer (1.78 Å) Ru–H bond length. In the second Ru3+ site, Ru3+ is bonded in a distorted rectangular see-saw-like geometry to three C+0.92+ and one H1+ atom. There is two shorter (1.90 Å) and one longer (1.91 Å) Ru–C bond length. The Ru–H bond length is 1.80 Å. In the third Ru3+ site, Ru3+ is bonded in a 4-coordinate geometry to three C+0.92+ and one H1+ atom. There is one shorter (1.90 Å) and two longer (1.92 Å) Ru–C bond length. The Ru–H bond length is 1.80 Å. There are nine inequivalent C+0.92+ sites. In the first C+0.92+ site, C+0.92+ 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 C+0.92+ site, C+0.92+ 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 third C+0.92+ site, C+0.92+ 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 fourth C+0.92+ site, C+0.92+ 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 C+0.92+ site, C+0.92+ 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 C+0.92+ site, C+0.92+ 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 seventh C+0.92+ site, C+0.92+ 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 eighth C+0.92+ site, C+0.92+ 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 ninth C+0.92+ site, C+0.92+ 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 H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru3+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru3+ atoms. There are nine 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 the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In two of the Ru3H2(CO)9 clusters, there are three inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded in a 5-coordinate geometry to three C+0.92+ and two H1+ atoms. There are a spread of Ru–C bond distances ranging from 1.90–1.93 Å. There is one shorter (1.75 Å) and one longer (1.77 Å) Ru–H bond length. In the second Ru3+ site, Ru3+ is bonded in a distorted rectangular see-saw-like geometry to three C+0.92+ and one H1+ atom. There are a spread of Ru–C bond distances ranging from 1.89–1.91 Å. The Ru–H bond length is 1.78 Å. In the third Ru3+ site, Ru3+ is bonded in a 4-coordinate geometry to three C+0.92+ and one H1+ atom. There is two shorter (1.91 Å) and one longer (1.93 Å) Ru–C bond length. The Ru–H bond length is 1.77 Å. There are nine inequivalent C+0.92+ sites. In the first C+0.92+ site, C+0.92+ 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 C+0.92+ site, C+0.92+ 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 third C+0.92+ site, C+0.92+ 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 fourth C+0.92+ site, C+0.92+ 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 C+0.92+ site, C+0.92+ 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 C+0.92+ site, C+0.92+ 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 seventh C+0.92+ site, C+0.92+ 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 eighth C+0.92+ site, C+0.92+ 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 ninth C+0.92+ site, C+0.92+ 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 H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru3+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Ru3+ atoms. There are nine 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 the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+0.92+ 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: 1287318
• Report Number(s): mp-721193
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
H2Ru4(CO)13
C-H-O-Ru