Schwinghammer, Vanessa F. and Khan, Saleem A. and Tiefenthaler, Susanne M. and Kovarik, Tomas and Minar, Jan and Gaertner, Stefanie (2025) Approaching Hypothetical RbTl in Experiments and Theory - X-ray Structure Determination of Cs1-x Rb x Tl (x=0.18, 0.42) and a Solid Solution K1-x Rb x Tl (x ≤ 0.69). INORGANIC CHEMISTRY, 64 (14). pp. 6879-6887. ISSN 0020-1669, 1520-510X
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Although the binary alkali metal thallides ATl with A = Li, Na, K, and Cs have been reported in the literature, binary RbTl at ambient pressure is still missing. Experiments with a 1:1 ratio of Rb:Tl, either according to Zintl's procedure in low-temperature experiments in liquid ammonia or classical solid-state synthesis at high temperature, did not result in the desired product. Therefore, several ternary compositions with mixtures of K/Rb and Cs/Rb have been prepared. For K/Rb mixtures, a solid solution in the KTl structure type, up to a proportion of 69% rubidium, could be obtained. Site occupancy preferences for rubidium on the alkali metal sites in the KTl type are observed in experiments and supported by theoretical calculations. In contrast to Rb/K mixtures being realizable in the KTl structure type, Rb/Cs mixtures did not allow for the isolation of materials according to the CsTl structure type. Instead, two new monoclinic compounds could be isolated (Cs0.82Rb0.18Tl: C2/c, a = 14.4136(4) & Aring;, b = 11.1678(3) & Aring;, c = 40.8013(11) & Aring;, beta = 96.353(2)degrees, V = 6527.4(3) & Aring;3; Cs0.58Rb0.42Tl: C2/c, a = 14.2610(3) & Aring;, b = 11.1116(2) & Aring;, c = 27.5589(7) & Aring;, beta = 104.056(2)degrees, V = 4236.30(17) & Aring;3). Detailed DFT calculations on both binary and mixed cation systems were performed and support the experimental results.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | BILBAO CRYSTALLOGRAPHIC SERVER; TOTAL-ENERGY CALCULATIONS; CLUSTER; APPROXIMATION; METALS; INDIUM; NATL; KTL; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie Chemistry and Pharmacy > Central Analytical Services |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 09 Jun 2026 09:34 |
| Last Modified: | 09 Jun 2026 09:34 |
| URI: | https://pred.uni-regensburg.de/id/eprint/65945 |
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