Materials Data on Fe3WC14(SO7)2 by Materials Project
WFe3C9S2O9(CO)5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of twenty formaldehyde molecules and four WFe3C9S2O9 clusters. In each WFe3C9S2O9 cluster, W6+ is bonded in a single-bond geometry to one S2- atom. The W–S bond length is 2.54 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.21+ and two S2- atoms to form distorted edge-sharing FeC3S2 trigonal bipyramids. There is two shorter (1.78 Å) and one longer (1.81 Å) Fe–C bond length. There are one shorter (2.27 Å) and one longer (2.30 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to three C+1.21+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Fe–S bond lengths. There are five inequivalent C+1.21+ sites. In the first C+1.21+ site, C+1.21+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.21+ site, C+1.21+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.21+ site, C+1.21+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.21+ site, C+1.21+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.21+ site, C+1.21+ is bonded in a distorted linear geometry to one Fe3+ 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 4-coordinate geometry to one W6+ and three Fe3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.21+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.21+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.21+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.21+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.21+ 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:
- 1280945
- Report Number(s):
- mp-650029
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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