AYSO4F2 (A = K, Rb): [YO4F4] Polyhedra Enhancement of Birefringence in Non-π-Conjugated Sulfate Systems
A mild hydrothermal method was employed to successfully synthesize two new sulfate fluorides, namely, AYSO4F2 (A = K, Rb). They are isomorphic, and both contain [YO4F4] polyhedra and [SO4] tetrahedra in the structure. Theoretical calculations and experimental tests show that AYSO4F2 (A = K, Rb) have...
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Veröffentlicht in: | Inorganic chemistry 2024-03, Vol.63 (10), p.4783-4789 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | A mild hydrothermal method was employed to successfully synthesize two new sulfate fluorides, namely, AYSO4F2 (A = K, Rb). They are isomorphic, and both contain [YO4F4] polyhedra and [SO4] tetrahedra in the structure. Theoretical calculations and experimental tests show that AYSO4F2 (A = K, Rb) have large band gaps (7.79 and 7.82 eV) and moderate birefringence (0.015 and 0.02 @ 546.1 nm), with significantly enhanced birefringence and band gaps as compared to that of the single alkali metal sulfates A2SO4 (A = K, Rb). Furthermore, theoretical calculations show that [YO4F4] polyhedra are the main reason for the band gap and birefringence enhancement. This work contributes to the advancement of structural chemistry in the field of rare-earth sulfates, offering a novel approach for the design of sulfates characterized by large birefringence. |
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ISSN: | 0020-1669 1520-510X |
DOI: | 10.1021/acs.inorgchem.4c00221 |