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Experimental and ab initio study of Ba2Na3(B3O6)2F stability in the pressure range of 0–10 GPa

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Abstract

Both numerical and experimental studies of the stability and electronic properties of barium–sodium metaborate Ba2Na3(B3O6)2F (P63/m) at pressures up to 10 GPa have been carried out. Electronic-structure calculations with HSE06 hybrid functional showed that Ba2Na3(B3O6)2F has an indirect band gap of 6.289 eV. A numerical study revealed the decomposition of Ba2Na3(B3O6)2F into the BaB2O4, NaBO2, and NaF phases above 3.4 GPa at 300 K. Subsequent high-pressure high-temperature experiments performed using ‘Discoverer-1500’ DIA-type apparatus at pressures of 3 and 6 GPa and temperature of 1173 K confirmed the stability of Ba2Na3(B3O6)2F at 3 GPa and its decomposition into BaB2O4, NaBO2, and NaF at 6 GPa, which was verified by energy-dispersive X-ray analysis and Raman spectroscopy. The observed Raman bands of the Ba2Na3(B3O6)2F phase were assigned by comparing the experimental and calculated spectra. The experimental Raman spectra of decomposition reaction products obtained at 6 GPa suggest the origin of a new high-pressure modification of barium metaborate BaB2O4.

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Acknowledgements

The SEM and EDX studies of experimental samples were performed in the Analytical Center for Multielemental and Isotope Research SB RAS. This work was financially supported by the Russian Science Foundation (No. 21-19-00097) https://rscf.ru/project/21-19-00097/.

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Authors and Affiliations

  1. Sobolev Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, Novosibirsk, 630090, Russia

    Nursultan E. Sagatov, Tatyana B. Bekker, Yulia G. Vinogradova, Alexey V. Davydov & Ivan V. Podborodnikov

  2. Department of Geology and Geophysics, Novosibirsk State University, Novosibirsk, 630090, Russia

    Nursultan E. Sagatov, Tatyana B. Bekker, Yulia G. Vinogradova, Alexey V. Davydov & Ivan V. Podborodnikov

  3. Research and Development Department, Novosibirsk State University of Architecture, Design and Arts (NSUADA), Novosibirsk, 630099, Russia

    Tatyana B. Bekker

  4. Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, Troitsk, 108840, Russia

    Konstantin D. Litasov

  5. Fersman Mineralogical Museum, Russian Academy of Sciences, Moscow, 119071, Russia

    Konstantin D. Litasov

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  1. Nursultan E. Sagatov
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Correspondence to Nursultan E. Sagatov.

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Sagatov, N.E., Bekker, T.B., Vinogradova, Y.G. et al. Experimental and ab initio study of Ba2Na3(B3O6)2F stability in the pressure range of 0–10 GPa. Int J Miner Metall Mater 30, 1846–1854 (2023). https://doi.org/10.1007/s12613-023-2647-0

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  • DOI: https://doi.org/10.1007/s12613-023-2647-0

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