Ba2Na3(B3O6)2F在0~10 GPa压力范围内稳定性的实验研究与从头计算法研究

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

Turn off MathJax

图(9) / 表(2)

数据统计

计量

文章访问数: 612
HTML全文浏览量: 239
PDF下载量: 28
被引次数: 0

文章导航 > 矿物冶金与材料学报（英文） > 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

Cite this article as:

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

Citation:

PDF( 2764 KB)

引用本文 PDF XML SpringerLink

研究论文

Ba₂Na₃(B₃O₆)₂F在0~10 GPa压力范围内稳定性的实验研究与从头计算法研究

1)
Sobolev Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, Novosibirsk 630090, Russia
2)
Department of Geology and Geophysics, Novosibirsk State University, Novosibirsk 630090, Russia
3)
Research and Development Department, Novosibirsk State University of Architecture, Design and Arts (NSUADA), Novosibirsk 630099, Russia
4)
Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, Troitsk 108840, Russia
5)
Fersman Mineralogical Museum, Russian Academy of Sciences, Moscow 119071, Russia

通讯作者:
Nursultan E.Sagatov E-mail: sagatinho23@gmail.com

中文摘要

本文对偏酸钡钠Ba₂Na₃(B₃O₆)₂F (P63/m)在高达10 GPa压力下的稳定性和电子性能进行了数值模拟和实验研究。HSE06杂化泛函的电子结构计算结果表明，Ba₂Na₃(B₃O₆)₂F的间接带隙为6.289 eV。数值模拟研究结果表明，在300 K温度、大于3.4 GPa的条件下，Ba₂Na₃(B₃O₆)₂F分解为BaB₂O₄、NaBO₂,和NaF相。随后利用‘Discoverer-1500’ DIA型仪器在压力为3 GPa和6 GPa、温度为1173 K下进行了高压高温实验，证实了Ba₂Na₃(B₃O₆)₂F在3 GPa下的稳定性，并在6 GPa下分解为BaB₂O₄、NaBO₂和NaF，该结果在能量色散x射线分析和拉曼光谱分析中得到了验证。通过对比实验光谱和计算光谱，确定了Ba₂Na₃(B₃O₆)₂F相的拉曼光谱。在6 GPa下得到的分解反应产物的实验拉曼光谱表明了一种新的高压改性偏酸钡BaB₂O₄的来源。

关键词:

Research Article

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

+ Author Affiliations

1)
Sobolev Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, Novosibirsk 630090, Russia
2)
Department of Geology and Geophysics, Novosibirsk State University, Novosibirsk 630090, Russia
3)
Research and Development Department, Novosibirsk State University of Architecture, Design and Arts (NSUADA), Novosibirsk 630099, Russia
4)
Vereshchagin Institute for High Pressure Physics, Russian Academy of Sciences, Troitsk 108840, Russia
5)
Fersman Mineralogical Museum, Russian Academy of Sciences, Moscow 119071, Russia

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
The online version contains supplementary material available at https://doi.org/10.1007/s12613-023-2647-0
Additional file 1: Table S1. Calculated elastic constants C_ij of Ba₂Na₃(B₃O₆)₂F at 0, 5, and 10 GPa. Fig. S1. Raman spectrum of (a) reaction products at 6 GPa in comparison with (b) Raman spectrum of NaBO₂ drawn based on the data of Ref. [42].
Additional file 2: Animated harmonic modes of atom displacements in selected Raman modes of Ba₂Na₃(B₃O₆)₂F at (a) 1559 cm⁻¹, (b) 764 cm⁻¹, (c) 628 cm⁻¹, (d) 476 cm⁻¹, (e) 392 cm⁻¹, (f) 215 cm⁻¹, (g) 121 cm⁻¹, (h) 97 cm⁻¹, and (i) 80 cm⁻¹.

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

FullText(HTML)

Supplements(2)

Supplementary Information-10.1007s12613-023-2647-0.rar
Supplementary Information-10.1007s12613-023-2647-0.docx

References(42)

References

[1]	T.B. Bekker, A.E. Kokh, N.G. Kononova, P.P. Fedorov, and S.V. Kuznetsov, Crystal growth and phase equilibria in the BaB₂O₄–NaF system, Cryst. Growth Des., 9(2009), No. 9, p. 4060. doi: 10.1021/cg9002675
[2]	X. Wang, M.J. Xia, and R.K. Li, A promising birefringent crystal Ba₂Na₃(B₃O₆)₂F, Opt. Mater., 38(2014), p. 6. doi: 10.1016/j.optmat.2014.09.014
[3]	H. Zhang, M. Zhang, S.L. Pan, et al., Na₃Ba₂(B₃O₆)₂F: Next generation of deep-ultraviolet birefringent materials, Cryst. Growth Des., 15(2015), No. 1, p. 523. doi: 10.1021/cg5016912
[4]	T.B. Bekker, V.N. Vedenyapin, and A.G. Khamoyan, Birefringence of the new fluoride borates Ba₂Na₃[B₃O₆]₂F and Ba₇(BO₃)_4−yF_2+3y in the Na, Ba, B//O, F quaternary reciprocal system, Mater. Res. Bull., 91(2017), p. 54. doi: 10.1016/j.materresbull.2017.03.024
[5]	V.D. Antsygin, A.A. Mamrashev, N.A. Nikolaev, O.I. Potaturkin, T.B. Bekker, and V.P. Solntsev, Optical properties of borate crystals in terahertz region, Opt. Commun., 309(2013), p. 333. doi: 10.1016/j.optcom.2013.08.014
[6]	M. Marezio, H.A. Plettinger, and W.H. Zachariasen, The bond lengths in the sodium metaborate structure, Acta Crystallogr., 16(1963), No. 7, p. 594. doi: 10.1107/S0365110X63001596
[7]	W. Schneider and G.B. Carpenter, Bond lengths and thermal parameters of potassium metaborate, K₃B₃O₆, Acta Crystallogr. Sect. B, 26(1970), No. 8, p. 1189. doi: 10.1107/S0567740870003849
[8]	S. Schmid and W. Schnick, Rubidium metaborate, Rb₃B₃O₆, Acta Crystallogr. C, 60(2004), No. Pt7, p. i69.
[9]	M. Schläger and R. Hoppe, Darstellung und kristallstruktur von CsBO₂, Z. Anorg. Allg. Chem., 620(1994), No. 11, p. 1867. doi: 10.1002/zaac.19946201106
[10]	A.D. Mighell, A. Perloff, and S. Block, The crystal structure of the high temperature form of Barium borate, BaO·B₂O₃, Acta Crystallogr., 20(1966), No. 6, p. 819. doi: 10.1107/S0365110X66001920
[11]	R. Bubnova, S. Volkov, B. Albert, and S. Filatov, Borates—Crystal structures of prospective nonlinear optical materials: High anisotropy of the thermal expansion caused by anharmonic atomic vibrations, Crystals, 7(2017), No. 3, art. No. 93. doi: 10.3390/cryst7030093
[12]	J. Liebertz, Struktur und kristallchemie von Ba₂M(B₃O₆)₂ mit M = Ca, Cd, Mg, Co and Ni, Z. Kristallogr. Cryst. Mater., 168(1984), No. 1-4, p. 293. doi: 10.1524/zkri.1984.168.14.293
[13]	G. Sohr, D.M. Többens, J. Schmedt auf der Günne, and H. Huppertz, HP-CsB₅O₈: Synthesis and characterization of an outstanding borate exhibiting the simultaneous linkage of all structural units of borates, Chem. Eur. J., 20(2014), No. 51, p. 17059. doi: 10.1002/chem.201404018
[14]	H.F. Dong, A.R. Oganov, V.V. Brazhkin, et al., Boron oxides under pressure: Prediction of the hardest oxides, Phys. Rev. B, 98(2018), No. 17, art. No. 174109. doi: 10.1103/PhysRevB.98.174109
[15]	D. Vitzthum, K. Wurst, J.M. Pann, P. Brüggeller, M. Seibald, and H. Huppertz, Exploration into the syntheses of gallium- and indiumborates under extreme conditions: M₅B₁₂O₂₅(OH): Structure, luminescence, and surprising photocatalytic properties, Angew. Chem. Int. Ed., 57(2018), No. 35, p. 11451. doi: 10.1002/anie.201804083
[16]	N.E. Sagatov, T.B. Bekker, I.V. Podborodnikov, and K.D. Litasov, First-principles investigation of pressure-induced structural transformations of barium borates in the BaO–B₂O₃–BaF₂ system in the range of 0–10 GPa, Comput. Mater. Sci., 199(2021), art. No. 110735. doi: 10.1016/j.commatsci.2021.110735
[17]	T.B. Bekker, I.V. Podborodnikov, N.E. Sagatov, et al., γ-BaB₂O₄: High-pressure high-temperature polymorph of barium borate with edge-sharing BO₄ tetrahedra, Inorg. Chem., 61(2022), No. 4, p. 2340. doi: 10.1021/acs.inorgchem.1c03760
[18]	H. Huppertz and B. von der Eltz, Multianvil high-pressure synthesis of Dy₄B₆O₁₅: The first oxoborate with edge-sharing BO₄ tetrahedra, J. Am. Chem. Soc., 124(2002), No. 32, p. 9376. doi: 10.1021/ja017691z
[19]	G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B, 54(1996), No. 16, p. 11169. doi: 10.1103/PhysRevB.54.11169
[20]	G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B, 59(1999), No. 3, p. 1758. doi: 10.1103/PhysRevB.59.1758
[21]	J.P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett., 77(1996), No. 18, p. 3865. doi: 10.1103/PhysRevLett.77.3865
[22]	H.J. Monkhorst and J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B, 13(1976), No. 12, p. 5188. doi: 10.1103/PhysRevB.13.5188
[23]	A.V. Krukau, O.A. Vydrov, A.F. Izmaylov, and G.E. Scuseria, Influence of the exchange screening parameter on the performance of screened hybrid functionals, J. Chem. Phys., 125(2006), No. 22, art. No. 224106. doi: 10.1063/1.2404663
[24]	V. Wang, N. Xu, J.C. Liu, G. Tang, and W.T. Geng, VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code, Comput. Phys. Commun., 267(2021), art. No. 108033. doi: 10.1016/j.cpc.2021.108033
[25]	F.W. Aquino, R. Shinde, and B.M. Wong, Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approach, J. Comput. Chem., 41(2020), No. 12, p. 1200. doi: 10.1002/jcc.26168
[26]	B.G. Janesko, Replacing hybrid density functional theory: Motivation and recent advances, Chem. Soc. Rev., 50(2021), No. 15, p. 8470. doi: 10.1039/D0CS01074J
[27]	R. Shinde, S.S.R.K.C. Yamijala, and B.M. Wong, Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems, J. Phys.: Condens. Matter, 33(2021), No. 11, art. No. 115501. doi: 10.1088/1361-648X/abc407
[28]	A. Togo and I. Tanaka, First principles phonon calculations in materials science, Scr. Mater., 108(2015), p. 1. doi: 10.1016/j.scriptamat.2015.07.021
[29]	A. Fonari and S. Stauffer, Vasp_raman.py, 2013 [2016-09-21]. https://github.com/raman-sc.
[30]	Q.J. Zheng, VaspVib2XSF, 2020 [2022-11-08]. https://github.com/QijingZheng/VaspVib2XSF.
[31]	A. Stukowski, Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool, Modelling Simul. Mater. Sci. Eng., 18(2010), No. 1, art. No. 015012. doi: 10.1088/0965-0393/18/1/015012
[32]	J.M. Leger, J. Haines, A. Atouf, O. Schulte, and S. Hull, High-pressure X-ray- and neutron-diffraction studies of BaF₂: An example of a coordination number of 11 in AX₂ compounds, Phys. Rev. B, 52(1995), No. 18, p. 13247. doi: 10.1103/PhysRevB.52.13247
[33]	V.T. Deshpande, Thermal expansion of sodium fluoride and sodium bromide, Acta Crystallogr., 14(1961), No. 7, art. No. 794. doi: 10.1107/S0365110X61002357
[34]	S.M. Fang, The crystal structure of sodium metaborate Na₃(B₃O₆), Z. Kristallogr. Cryst. Mater., 99(1938), No. 1-6, p. 1. doi: 10.1524/zkri.1938.99.1.1
[35]	F. Mouhat and F.X. Coudert, Necessary and sufficient elastic stability conditions in various crystal systems, Phys. Rev. B, 90(2014), No. 22, art. No. 224104. doi: 10.1103/PhysRevB.90.224104
[36]	T.B. Bekker, T.M. Inerbaev, A.P. Yelisseyev, et al., Experimental and ab initio studies of intrinsic defects in “antizeolite” borates with a Ba₁₂(BO₃)$ {}_6^{6+} $ framework and their influence on properties, Inorg. Chem., 59(2020), No. 18, p. 13598. doi: 10.1021/acs.inorgchem.0c01966
[37]	C. Wu, J.L. Song, L.H. Li, M.G. Humphrey, and C. Zhang, Alkali metal-alkaline earth metal borate crystal LiBa₃(OH)(B₉O₁₆)[B(OH)₄]as a new deep-UV nonlinear optical material, J. Mater. Chem. C, 4(2016), No. 35, p. 8189. doi: 10.1039/C6TC02306A
[38]	A. Jain, S.P. Ong, G. Hautier, et al., Commentary: The materials project: A materials genome approach to accelerating materials innovation, APL Mater., 1(2013), No. 1, art. No. 011002. doi: 10.1063/1.4812323
[39]	S.M. Wan, X.A. Zhang, S.J. Zhao, et al., Growth units and growth habit of α-BaB₂O₄ crystal, J. Appl. Crystallogr., 40(2007), No. 4, p. 725. doi: 10.1107/S0021889807024995
[40]	X.S. Lv, Y.L. Sun, J. Han, et al., Growth and Raman spectrum of Ba₂Mg(B₃O₆)₂ crystal, J. Cryst. Growth, 363(2013), p. 220. doi: 10.1016/j.jcrysgro.2012.10.049
[41]	P. Ney, M.D. Fontana, A. Maillard, and K. Polgár, Assignment of the Raman lines in single crystal barium metaborate, J. Phys.: Condens. Matter, 10(1998), No. 3, p. 673. doi: 10.1088/0953-8984/10/3/018
[42]	Y.K. Voronko, A.A. Sobol, and V.E. Shukshin, Structure of boron–oxygen groups in crystalline, molten, and glassy alkali-metal and alkaline-earth metaborates, Inorg. Mater., 48(2012), No. 7, p. 732. doi: 10.1134/S0020168512060210