Kamm, Franziska and Pielnhofer, Florian and Pfitzner, Arno (2024) Sodium Selenotetrelates with Isolated TtSe4-Tetrahedra (Tt = Si, Ge, Sn): Synthesis, Crystal Structures, Thermal Behavior, DFT Modeling, and Na Ion Conductivities. CHEMISTRY OF MATERIALS, 36 (11). pp. 5643-5650. ISSN 0897-4756, 1520-5002
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Selenotetrelate compounds Na(4)TtSe(4) (Tt = Si, Ge, Sn) were synthesized by solid-state reactions. A new modification of Na4SiSe4 (Na4SiSe4-cP72), which crystallizes in the cubic space group P43n (no. 218) with a = 12.130(1) & Aring; and V = 1784.453(5) & Aring;(3), and a new modification of Na4SnSe4 (Na4SnSe4-tI216), which crystallizes in the tetragonal space group I4(1)/acd (no. 142) with a = 14.4053(4) & Aring;, c = 28.5751(8) & Aring; and V = 5929.7(3) & Aring;(3), were discovered. All of the title compounds exhibit moderate to good sodium ion conductivities, as revealed by electrochemical impedance spectroscopy. The formation reaction of Na4SiSe4 was further investigated by high-temperature X-ray powder diffraction of the ball-milled reaction mixture. Density functional-based quantum chemical calculations were performed to compare the different modifications of Na4SiSe4 and Na4SnSe4 energetically. Further modifications of Na4SiSe4 and Na4GeSe4 seem plausible, as revealed by density functional theory modeling. The stability of the hypothetic modifications was examined by phonon dispersion calculations.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | APPROXIMATION; FREQUENCIES; TRANSPORT; NA4SNSE4; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Arno Pfitzner |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 22 Jul 2025 08:10 |
| Last Modified: | 22 Jul 2025 08:10 |
| URI: | https://pred.uni-regensburg.de/id/eprint/63590 |
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