Atomic and electronic structure of liquid iron trichloride.
This letter describes the combined use of high-energy X-ray diffraction and neutron diffraction to investigate the problem of the structure of liquid FeCl{sub 3}. The results confirm the picture of liquid iron chloride consisting of closely packed Fe{sub 2}Cl{sub 6} bitetrahedral molecules which have an atomic structure consistent with the electron diffraction results in the vapor. Comparison of the X-ray and neutron results at low Q suggests a paramagnetic moment about half that expected for a free Fe{sup 3+} ion, and confirms the picture suggested previously for topological and chemical short-range and intermediate-range order in the melt. Comparison of the X-ray diffraction data with molecular-dynamics results suggests a charge transfer intermediate between an atomic and fully ionic charge distribution, consistent with recent ab initio molecular orbital calculations.
- Research Organization:
- Argonne National Laboratory (ANL)
- Sponsoring Organization:
- ER
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 938061
- Report Number(s):
- ANL/MSD/JA-26488
- Journal Information:
- Europhy. Lett., Journal Name: Europhy. Lett. Journal Issue: 1 ; 1997 Vol. 39; ISSN 0295-5075; ISSN EULEEJ
- Country of Publication:
- United States
- Language:
- ENGLISH
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