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Approaching Hypothetical RbTl in Experiments and Theory - X-ray Structure Determination of Cs1-xRbxTl (x = 0.18, 0.42) and a Solid Solution K1-xRbxTl (x ≤ 0.69)
| Citace: |
SCHWINGHAMMER, VF.; KHAN, SA.; TIEFENTHALER, SM.; KOVÁŘÍK, T.; MINÁR, J.; GÄRTNER, S. Approaching Hypothetical RbTl in Experiments and Theory - X-ray Structure Determination of Cs1-xRbxTl (x = 0.18, 0.42) and a Solid Solution K1-xRbxTl (x ≤ 0.69). INORGANIC CHEMISTRY, 2025, roč. 64, č. 14, s. 6879-6887. ISSN 0020-1669.
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| Druh: | ČLÁNEK |
| Jazyk publikace: | eng |
| Anglický název: | Approaching Hypothetical RbTl in Experiments and Theory - X-ray Structure Determination of Cs1-xRbxTl (x = 0.18, 0.42) and a Solid Solution K1-xRbxTl (x ? 0.69) |
| Rok vydání: | 2025 |
| Autoři: | Vanessa F. Schwinghammer , Saleem Ayaz Khan MSc., Ph.D. , Susanne M. Tiefenthaler , doc. Ing. Tomáš Kovářík Ph.D. , prof. Dr. Jan Minár , Stefanie Gärtner |
| Abstrakt EN: | 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) ?, b = 11.1678(3) ?, c = 40.8013(11) ?, ? = 96.353(2)°, V = 6527.4(3) ?3; Cs0.58Rb0.42Tl: C2/c, a = 14.2610(3) ?, b = 11.1116(2) ?, c = 27.5589(7) ?, ? = 104.056(2)°, V = 4236.30(17) ?3). Detailed DFT calculations on both binary and mixed cation systems were performed and support the experimental results. |
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