Materials Data on Os10C23S2O23 by Materials Project
Os(CO)2(OsC3O2)2(Os(CO)3)2Os5C9S2O11 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Os(CO)2 clusters, four Os(CO)3 clusters, two Os5C9S2O11 clusters, and four OsC3O2 clusters. In each Os(CO)2 cluster, Os+1.80- is bonded in an L-shaped geometry to two C+2.96+ atoms. Both Os–C bond lengths are 1.92 Å. There are two inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In each Os(CO)3 cluster, Os+1.80- is bonded in a 3-coordinate geometry to three C+2.96+ atoms. There are a spread of Os–C bond distances ranging from 1.89–1.91 Å. There are three inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- 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+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In each Os5C9S2O11 cluster, there are five inequivalent Os+1.80- sites. In the first Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.38 Å. In the second Os+1.80- site, Os+1.80- is bonded in a distorted T-shaped geometry to one C+2.96+ and two S2- atoms. The Os–C bond length is 1.91 Å. Both Os–S bond lengths are 2.30 Å. In the third Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.46 Å. In the fourth Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. The Os–S bond length is 2.46 Å. In the fifth Os+1.80- site, Os+1.80- is bonded in a 3-coordinate geometry to two C+2.96+ and one S2- atom. There is one shorter (1.90 Å) and one longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.38 Å. There are nine inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Os+1.80- and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Os+1.80- and one O2- atom. The S–O bond length is 1.47 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. The O–C bond length is 1.16 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each OsC3O2 cluster, Os+1.80- is bonded in a 4-coordinate geometry to three C+2.96+ atoms. There is one shorter (1.76 Å) and two longer (1.93 Å) Os–C bond length. There are three inequivalent C+2.96+ sites. In the first C+2.96+ site, C+2.96+ is bonded in a distorted linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.96+ site, C+2.96+ is bonded in a linear geometry to one Os+1.80- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.96+ site, C+2.96+ is bonded in a single-bond geometry to one Os+1.80- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.96+ 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:
- 1280859
- Report Number(s):
- mp-649186
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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