Materials Data on MnInFe(CO)9 by Materials Project
(In)4(Mn(CO)3)2(Mn(CO)2)2FeCO(Fe(CO)2)3(CO)19 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of eight indium molecules, thirty-eight methanol molecules, six schembl3713125 molecules, two FeCO clusters, four Mn(CO)2 clusters, and four Mn(CO)3 clusters. In each FeCO cluster, Fe3+ is bonded in a single-bond geometry to one C+1.33+ atom. The Fe–C bond length is 1.50 Å. C+1.33+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.04 Å. O2- is bonded in a single-bond geometry to one C+1.33+ atom. In each Mn(CO)2 cluster, Mn2+ is bonded in a 1-coordinate geometry to two C+1.33+ atoms. There is one shorter (1.79 Å) and one longer (1.91 Å) Mn–C bond length. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C+1.33+ site, C+1.33+ is bonded in a distorted linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.21 Å. There are two 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 each Mn(CO)3 cluster, Mn2+ is bonded in a 3-coordinate geometry to three C+1.33+ atoms. There are a spread of Mn–C bond distances ranging from 1.30–1.82 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 0.88 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 0.82 Å. There are three 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.
- 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:
- 1281061
- Report Number(s):
- mp-651406
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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