Experimental and ab initio study of Ba_(2)Na_(3)(B_(3)O_(6))_(2)F stability in the pressure range of 0–10 GPa

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

作者机构：Sobolev Institute of Geology and MineralogySiberian Branch of Russian Academy of SciencesNovosibirsk 630090Russia Department of Geology and GeophysicsNovosibirsk State UniversityNovosibirsk 630090Russia Research and Development DepartmentNovosibirsk State University of ArchitectureDesign and Arts(NSUADA)Novosibirsk 630099Russia Vereshchagin Institute for High Pressure PhysicsRussian Academy of SciencesTroitsk 108840Russia Fersman Mineralogical MuseumRussian Academy of SciencesMoscow 119071Russia 

出 版 物：《International Journal of Minerals,Metallurgy and Materials》 (矿物冶金与材料学报（英文版）)

年 卷 期：2023年第30卷第9期

页      面：1846-1854页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 

基　　金：financially supported by the Russian Science Foundation (No.21-19-00097) 

主　　题：density functional theory phase stability borate high pressure Raman spectroscopy 

摘      要：Both numerical and experimental studies of the stability and electronic properties of barium–sodium metaborate Ba_(2)Na_(3)(B_(3)O_(6))_(2)F(P63/m) at pressures up to 10 GPa have been carried out. Electronic-structure calculations with HSE06 hybrid functional showed that Ba_(2)Na_(3)(B_(3)O_(6))_(2)F has an indirect band gap of 6.289 eV. A numerical study revealed the decomposition of Ba_(2)Na_(3)(B_(3)O_(6))_(2)F into the BaB_(2)O_(4),Na BO_(2), 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 Ba_(2)Na_(3)(B_(3)O_(6))_(2)F at 3 GPa and its decomposition into BaB_(2)O_(4), NaBO_(2), and NaF at 6 GPa, which was verified by energy-dispersive X-ray analysis and Raman spectroscopy. The observed Raman bands of the Ba_(2)Na_(3)(B_(3)O_(6))_(2)F 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 BaB_(2)O_(4).