Materials Data on Os5(CO)19 by Materials Project

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

DOI:https://doi.org/10.17188/1283577· OSTI ID:1283577

The Materials Project

Os(CO)3(Os(CO)4)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os(CO)3 clusters and eight Os(CO)4 clusters. In each Os(CO)3 cluster, Os+1.20- is bonded in a T-shaped geometry to three C+2.32+ atoms. There is one shorter (1.89 Å) and two longer (1.94 Å) Os–C bond length. There are three inequivalent C+2.32+ sites. In the first C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In two of the Os(CO)4 clusters, Os+1.20- is bonded in a rectangular see-saw-like geometry to four C+2.32+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.96 Å. There are four inequivalent C+2.32+ sites. In the first C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.15 Å. In the second C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.32+ site, C+2.32+ is bonded in a linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In two of the Os(CO)4 clusters, Os+1.20- is bonded in a rectangular see-saw-like geometry to four C+2.32+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.97 Å. There are four inequivalent C+2.32+ sites. In the first C+2.32+ site, C+2.32+ is bonded in a linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.32+ site, C+2.32+ is bonded in a linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In two of the Os(CO)4 clusters, Os+1.20- is bonded in a rectangular see-saw-like geometry to four C+2.32+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.32+ sites. In the first C+2.32+ site, C+2.32+ is bonded in a linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In two of the Os(CO)4 clusters, Os+1.20- is bonded in a rectangular see-saw-like geometry to four C+2.32+ atoms. There are a spread of Os–C bond distances ranging from 1.91–1.96 Å. There are four inequivalent C+2.32+ sites. In the first C+2.32+ site, C+2.32+ is bonded in a linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.32+ site, C+2.32+ is bonded in a distorted linear geometry to one Os+1.20- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.32+ 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: 1283577
• Report Number(s): mp-680286
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Os5(CO)19
C-O-Os