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

Nursultan E. Sagatov; Tatyana B. Bekker; Yulia G. Vinogradova; Alexey V. Davydov; Ivan V. Podborodnikov; Konstantin D. Litasov

doi:10.1007/s12613-023-2647-0

Volume 30 Issue 9

Sep. 2023

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Article Navigation > International Journal of Minerals, Metallurgy and Materials > 2023 > 30(9): 1846-1854

Nursultan E. Sagatov, Tatyana B. Bekker, Yulia G. Vinogradova, Alexey V. Davydov, Ivan V. Podborodnikov, and Konstantin D. Litasov, Experimental and ab initio study of Ba₂Na₃(B₃O₆)₂F stability in the pressure range of 0–10 GPa, Int. J. Miner. Metall. Mater., 30(2023), No. 9, pp. 1846-1854. https://doi.org/10.1007/s12613-023-2647-0

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Nursultan E. Sagatov, Tatyana B. Bekker, Yulia G. Vinogradova, Alexey V. Davydov, Ivan V. Podborodnikov, and Konstantin D. Litasov, Experimental and ab initio study of Ba2Na3(B3O6)2F stability in the pressure range of 0–10 GPa, Int. J. Miner. Metall. Mater., 30(2023), No. 9, pp. 1846-1854. https://doi.org/10.1007/s12613-023-2647-0

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Research Article

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

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Corresponding author:
Nursultan E. Sagatov E-mail: sagatinho23@gmail.com
Received: 9 December 2022; Revised: 3 April 2023; Accepted: 7 April 2023; Available online: 8 April 2023

Abstract

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.
- density functional theory;
- phase stability;
- borate;
- high pressure;
- Raman spectroscopy

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