Pressure-induced phase transitions of K2SiF6 and Na2SiF6 by X-ray diffraction, Raman spectroscopy and DFT calculations

Pressure-induced phase transitions of K2SiF6 and Na2SiF6 by X-ray diffraction, Raman spectroscopy and DFT calculations | Authorea try { document.documentElement.classList.add('js'); } catch (e) { } var _gaq = _gaq || []; _gaq.push(['_setAccount', 'G-8VDV14Y67G']); _gaq.push(['_trackPageview']); (function() { var ga = document.createElement('script'); ga.type = 'text/javascript'; ga.async = true; ga.src = ('https:' == document.location.protocol ? 'https://ssl' : 'http://www') + '.google-analytics.com/ga.js'; var s = document.getElementsByTagName('script')[0]; s.parentNode.insertBefore(ga, s); })(); Skip to main content Preprints Collections Wiley Open Research IET Open Research Ecological Society of Japan All Collections About About Authorea FAQs Contact Us Quick Search anywhere Search for preprint articles, keywords, etc. Search Search ADVANCED SEARCH SCROLL This is a preprint and has not been peer reviewed. Data may be preliminary. 26 June 2025 V1 Latest version Share on Pressure-induced phase transitions of K2SiF6 and Na2SiF6 by X-ray diffraction, Raman spectroscopy and DFT calculations Authors : Jianheng He 0009-0000-8242-6221 , Haipeng Song , Peiyu Zhang , Liang Yuan , and Xiang Wu 0000-0002-3249-168X [email protected] Authors Info & Affiliations https://doi.org/10.22541/au.175090888.84107116/v1 239 views 169 downloads Contents Abstract Supplementary Material Information & Authors Metrics & Citations View Options References Figures Tables Media Share Abstract Potassium fluosilicate (K 2 SiF 6 ) and sodium fluosilicate (Na 2 SiF 6 ) are promising hexafluoro silicates as efficient emitting phosphor hosts. However, the highly symmetric of the cubic crystal structure in K 2 SiF 6 limits its applications. To explore their high-pressure structural properties, K 2 SiF 6 and Na 2 SiF 6 were investigated using Synchrotron powder X-ray diffraction (XRD), Raman spectroscopy, and density-functional theory (DFT) calculations. K 2 SiF 6 undergoes a phase transition from Fm 3 ¯ m to P6 3 mc phase at 1.3 GPa, in agreement with DFT calculations. Na 2 SiF 6 undergoes a phase transition from P321 to a new phase at 12.0 GPa, predicted to adopt Fm 3 ¯ m phase by DFT calculations. The pressure-volume data of K 2 SiF 6 and Na 2 SiF 6 are fitted to the second-order Birch-Murnaghan equation of state with K 0 = 50(3) GPa for P6 3 mc K 2 SiF 6 , and K 0 = 25.3(7) GPa for P321 Na 2 SiF 6 . The difference in phase transition pressures and compressibility of hexafluoro silicates are attributed to the distinct phase transition mechanisms and the radius of metal cations. Notably, the hexagonal K 2 SiF 6 with lower crystal symmetry may offer improved emission efficiency and broaden its practical applicability. Supplementary Material File (manuscript.docx) Download 25.01 MB Information & Authors Information Version history V1 Version 1 26 June 2025 Copyright This work is licensed under a Non Exclusive No Reuse License. Keywords dft calculations diamond anvil cell hexafluoro silicates pressure-induced phase transition raman spectroscopy synchrotron x-ray diffraction Authors Affiliations Jianheng He 0009-0000-8242-6221 China University of Geosciences State Key Laboratory of Geological Processes and Mineral Resources View all articles by this author Haipeng Song China University of Geosciences State Key Laboratory of Geological Processes and Mineral Resources View all articles by this author Peiyu Zhang China University of Geosciences School of Earth Sciences View all articles by this author Liang Yuan China University of Geosciences School of Earth Sciences View all articles by this author Xiang Wu 0000-0002-3249-168X [email protected] China University of Geosciences State Key Laboratory of Geological Processes and Mineral Resources View all articles by this author Metrics & Citations Metrics Article Usage 239 views 169 downloads .FvxKWukQNSOunydq8rnd { width: 100px; } Citations Download citation Jianheng He, Haipeng Song, Peiyu Zhang, et al. Pressure-induced phase transitions of K2SiF6 and Na2SiF6 by X-ray diffraction, Raman spectroscopy and DFT calculations. Authorea . 26 June 2025. DOI: https://doi.org/10.22541/au.175090888.84107116/v1 If you have the appropriate software installed, you can download article citation data to the citation manager of your choice. Simply select your manager software from the list below and click Download. For more information or tips please see 'Downloading to a citation manager' in the Help menu . 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