Meurer, Florian and Morrison, Gregory and Hischa, Birgit and zur Loye, Hans-Conrad and Hennig, Christoph and Bodensteiner, Michael (2024) Improvement of Single-Crystal Structures of Very Heavy Element Compounds by Refining Anomalous Dispersion Parameters. INORGANIC CHEMISTRY, 63 (34). pp. 15784-15790. ISSN 0020-1669, 1520-510X
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Refining the anomalous dispersion parameters of the four uranium compounds NaUF5, NaU2F9, Cs-2(UO2)TiO4, and Cs-2(UO2)Ti2O6 gave insights into the crystallographic model improvement of very heavy atoms. We found that the values for the dispersive and absorptive parts, f ' and f '', closely followed the X-ray absorption spectra on their L-3, L-2, and L-1 edges. The obtained values are sensitive to the chemical environment at each crystallographically independent position. An incorrect treatment of the anomalous dispersion correction can lead to a wrong crystallographic model. The above-mentioned, already published structures were improved by this process. General guidelines were given for the crystal structure determination of very heavy compounds. When using Mo K alpha radiation with uranium compounds, the proximity of its energy to the uranium L-edges causes a noticeable effect.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | X-RAY; WAVE-FUNCTIONS; REFINEMENT; ABSORPTION; CESIUM; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 14 Oct 2025 06:04 |
| Last Modified: | 14 Oct 2025 06:04 |
| URI: | https://pred.uni-regensburg.de/id/eprint/64520 |
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