Synthesis of 6H-Type Hexagonal Perovskite Phase of BaGeO<sub>3</sub> at High Temperature and High Pressure

XIE Yafei; JIANG Changguo; LUO Xingli; TAN Dayong; XIAO Wansheng

doi:10.11858/gywlxb.20210761

Volume 35 Issue 5

Sep 2021

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Chinese Journal of High Pressure Physics > 2021 > 35(5): 051201.

XIE Yafei, JIANG Changguo, LUO Xingli, TAN Dayong, XIAO Wansheng. Synthesis of 6H-Type Hexagonal Perovskite Phase of BaGeO3 at High Temperature and High Pressure[J]. Chinese Journal of High Pressure Physics, 2021, 35(5): 051201. doi: 10.11858/gywlxb.20210761

Citation:

XIE Yafei, JIANG Changguo, LUO Xingli, TAN Dayong, XIAO Wansheng. Synthesis of 6H-Type Hexagonal Perovskite Phase of BaGeO₃ at High Temperature and High Pressure[J]. Chinese Journal of High Pressure Physics, 2021, 35(5): 051201. doi: 10.11858/gywlxb.20210761

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Synthesis of 6H-Type Hexagonal Perovskite Phase of BaGeO₃ at High Temperature and High Pressure

doi: 10.11858/gywlxb.20210761

XIE Yafei^{1, 2, 3, 4
,},
JIANG Changguo^{1, 2, 3, 4},
LUO Xingli^{1, 2, 3, 4},
TAN Dayong^{1, 2, 3},
XIAO Wansheng^{1, 2, 3,*
,
,}

1.
CAS Key Laboratory of Mineralogy and Metallogeny, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640, Guangdong, China
2.
Guangdong Provincial Key Laboratory of Mineral Physics and Materials, Guangzhou 510640, Guangdong, China
3.
CAS Center for Excellence in Deep Earth Science, Guangzhou 510640, Guangdong, China
4.
University of Chinese Academy of Sciences, Beijing 100049, China

Received Date: 29 Mar 2021
Rev Recd Date: 14 Apr 2021

Abstract

Abstract

Barium germanate (BaGeO₃) was studied using double-sided laser-heating diamond anvil cell (LHDAC). At ambient conditions, BaGeO₃ has a pseudowollastonite structure. At about 12 GPa, BaGeO₃ crystal begin to translate into an amorphous phase. The amorphous BaGeO₃ was further pressurized to about 22 GPa and then heated at (1800 ± 200) K conditions. Raman spectra shows the amorphous BaGeO₃ transforms into a new high pressure phase, which has not been reported so far. The new high pressure phase of BaGeO₃ was further measured with the synchrotron radiation X-ray diffraction in the pressure ranges of 0−17.4 GPa. The diffraction patterns can be indexed with a 6H-type hexagonal perovskite structure and this structure remained stable as the pressure unloading to ambient pressure. In order to obtain the structural parameters of the new high pressure phase of BaGeO₃, the X-ray diffraction patterns of 17.4 GPa and ambient pressure were refined with a model structure of 6H-type perovskite using the Rietveld method. The experimental pressure-volume data was fitted with the second-order Birch-Murnaghan equation of state, and obtained the volume bulk modulus and zero-pressure unit-cell volume are K₀ = 150(2) GPa and V₀ = 373.0(3) A³ respectively. On the basis of the experimental results in this study, we also carried out the first-principle theoretical calculation on the 6H-type perovskite BaGeO₃. The calculated lattice constants and volume with the corresponding pressures are good agreement with the experimental results. Furthermore, the calculated volume bulk modulus and zero-pressure unit-cell volume are K₀ = 153(1) GPa, V₀ = 374.2(1) A³ respectively. The calculated Raman spectra at 20.0 GPa is also well consistent with the experimental results. This study not only complements the structural phase transition of pseudowallastonite BaGeO₃ at high temperature and high pressure, but also builds a solid foundation for further characterizing the physical and chemical properties of pseudowallastonite BaGeO₃, and gives a chance to develop the perovskite structured germanate functional materials. In addition, this study has an important indicative significance for us to understand the phase transition rule and stability of silicate perovskite, the physical and chemical properties and changes of Earth's lower mantle.
- BaGeO₃,
- 6H-type hexagonal perovskite phase,
- Rietveld structure refinement,
- Raman spectra,
- high temperature and high pressure

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References(33)

References

[1]	MIZOGUCHI H, KAMIYA T, MATSUISHI S, et al. A germanate transparent conductive oxide [J]. Nature Communications, 2011, 2: 470. doi: 10.1038/NCOMMS1484
[2]	HORIUCHI H, ITO E, WEIDNER D J. Perovskite-type MgSiO₃: single-crystal X-ray diffraction study [J]. American Mineralogist, 1987, 72(3/4): 357–360.
[3]	MAO H K, CHEN L C, HEMLEY R J, et al. Stability and equation of state of CaSiO₃-perovskite to 134 GPa [J]. Journal of Geophysical Research: Solid Earth, 1989, 94(B12): 17889–17894. doi: 10.1029/JB094iB12p17889
[4]	XIAO W S, TAN D Y, ZHOU W, et al. A new cubic perovskite in PbGeO₃ at high pressures [J]. American Mineralogist, 2012, 97(7): 1193–1198. doi: 10.2138/am.2012.4021
[5]	XIAO W S, TAN D Y, ZHOU W, et al. Cubic perovskite polymorph of strontium metasilicate at high pressures [J]. American Mineralogist, 2013, 98(11/12): 2096–2104. doi: 10.2138/am.2013.4470
[6]	GIBBS G V, BOISEN M B, HILL F C, et al. SiO and GeO bonded interactions as inferred from the bond critical point properties of electron density distributions [J]. Physics and Chemistry of Minerals, 1998, 25(8): 574–584. doi: 10.1007/s002690050150
[7]	AKAOGI M, KOJITANI H, YUSA H, et al. High-pressure transitions and thermochemistry of MGeO₃ (M = Mg, Zn and Sr) and Sr-silicates: systematics in enthalpies of formation of A²⁺B⁴⁺O₃ perovskites [J]. Physics and Chemistry of Minerals, 2005, 32(8/9): 603–613. doi: 10.1007/s00269-005-0034-1
[8]	NAKATSUKA A, ARIMA H, OHTAKA O, et al. Crystal structure of SrGeO₃ in the high-pressure perovskite-type phase [J]. Acta Crystallographica Section E: Crystallographic Communications, 2015, 71(5): 502–504. doi: 10.1107/S2056989015007264
[9]	ROSS N L, ANGEL R J. Compression of CaTiO₃ and CaGeO₃ perovskites [J]. American Mineralogist, 1999, 84(3): 277–281. doi: 10.2138/am-1999-0309
[10]	RUNGE C E, KUBO A, KIEFER B, et al. Equation of state of MgGeO₃ perovskite to 65 GPa: comparison with the post-perovskite phase [J]. Physics and Chemistry of Minerals, 2006, 33(10): 699–709. doi: 10.1007/s00269-006-0116-8
[11]	YUSA H, AKAOGI M, SATA N, et al. Letter: unquenchable hexagonal perovskite in high-pressure polymorphs of strontium silicates [J]. American Mineralogist, 2005, 90(5/6): 1017–1020. doi: 10.2138/am.2005.1835
[12]	YUSA H, SATA N, OHISHI Y. Rhombohedral (9R) and hexagonal (6H) perovskites in barium silicates under high pressure [J]. American Mineralogist, 2007, 92(4): 648–654. doi: 10.2138/am.2007.2314
[13]	HIRAMATSU H, YUSA H, IGARASHI R, et al. An exceptionally narrow band-gap (~4 eV) silicate predicted in the cubic perovskite structure: BaSiO₃ [J]. Inorganic Chemistry, 2017, 56(17): 10535–10542. doi: 10.1021/acs.inorgchem.7b01510
[14]	YANG H X, PREWITT C T. Crystal structure and compressibility of a two-layer polytype of pseudowollastonite (CaSiO₃) [J]. American Mineralogist, 1999, 84(11/12): 1902–1905. doi: 10.2138/am-1999-11-1217
[15]	NISHI F. Strontium metagermanate, SrGeO₃ [J]. Acta Crystallographica Section C: Crystal Structure Communications, 1997, 53(4): 399–401. doi: 10.1107/S0108270196013960
[16]	WAN S M, ZENG Y, YAO Y N, et al. BaGeO₃: a mid-IR transparent crystal with superstrong raman response [J]. Inorganic Chemistry, 2020, 59(6): 3542–3545. doi: 10.1021/acs.inorgchem.0c00155
[17]	GSPAN C, KAHLENBERG V, KOTHLEITNER G, et al. Atomic and domain structure of the low-temperature phase of barium metagermanate (BaGeO₃) [J]. Acta Crystallographica Section A: Foundations of Crystallography, 2006, 62(6): 1002–1009. doi: 10.1107/S0108768106039140
[18]	SHIMIZU Y, SYONO Y, AKIMOTO S. High-pressure transformations in SrGeO₃, SrSiO₃, BaGeO₃, and BaSiO₃ [J]. High Temperatures-High Pressures, 1970, 2(1): 113–120.
[19]	OZIMA M, SUSAKI J I, AKIMOTO S I, et al. The system BaO-GeO₂ at high pressures and temperatures, with special reference to high-pressure transformations in BaGeO₃, BaGe₂O₅, and Ba₂Ge₅O₁₂ [J]. Journal of Solid State Chemistry, 1982, 44(3): 307–317. doi: 10.1016/0022-4596(82)90378-4
[20]	GASPARIK T, WOLF K, SMITH C M. Experimental determination of phase relations in the CaSiO₃ system from 8 to 15 GPa [J]. American Mineralogist, 1994, 79(11/12): 1219–1222.
[21]	AKAOGI M, YANO M, TEJIMA Y, et al. High-pressure transitions of diopside and wollastonite: phase equilibria and thermochemistry of CaMgSi₂O₆, CaSiO₃ and CaSi₂O₅-CaTiSiO₅ system [J]. Physics of the Earth and Planetary Interiors, 2004, 143/144: 145–156. doi: 10.1016/j.pepi.2003.08.008
[22]	KATZ L, WARD R. Structure relations in mixed metal oxides [J]. Inorganic Chemistry, 1964, 3(2): 205–211. doi: 10.1021/ic50012a013
[23]	CHENG J G, ALONSO J A, SUARD E, et al. A new perovskite polytype in the high-pressure sequence of BaIrO₃ [J]. Journal of the American Chemical Society, 2009, 131(21): 7461–7469. doi: 10.1021/ja901829e
[24]	SASAKI S, PREWITT C T, LIEBERMANN R C. The crystal structure of CaGeO₃ perovskite and the crystal chemistry of the GdFeO₃-type perovskites [J]. American Mineralogist, 1983, 68(11/12): 1189–1198.
[25]	SHANNON R D. Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides [J]. Acta Crystallographica Section A: Foundations and Advances, 1976, 32(5): 751–767. doi: 10.1107/S0567739476001551
[26]	MAO H K, XU J, BELL P M. Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions [J]. Journal of Geophysical Research: Solid Earth, 1986, 91(B5): 4673–4676. doi: 10.1029/JB091iB05p04673
[27]	HAMMERSLEY A P, SVENSSON S O, HANFLAND M, et al. Two-dimensional detector software: from real detector to idealised image or two-theta scan [J]. High Pressure Research, 1996, 14(4/6): 235–248. doi: 10.1080/08957959608201408
[28]	HOLLAND T J B, REDFERN S A T. Unit cell refinement from powder diffraction data: the use of regression diagnostics [J]. Mineralogical Magazine, 1997, 61(404): 65–77. doi: 10.1180/MINMAG.1997.061.404.07
[29]	TOBY B H, VON DREELE R B. GSAS-Ⅱ: the genesis of a modern open-source all purpose crystallography software package [J]. Journal of Applied Crystallography, 2013, 46(2): 544–549. doi: 10.1107/S0021889813003531
[30]	GONZALEZ-PLATAS J, ALVARO M, NESTOLA F, et al. EosFit7-GUI: a new graphical user interface for equation of state calculations, analyses and teaching [J]. Journal of Applied Crystallography, 2016, 49(4): 1377–1382. doi: 10.1107/S1600576716008050
[31]	PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple [J]. Physical Review Letters, 1996, 77(18): 3865–3868. doi: 10.1103/PhysRevLett.77.3865
[32]	LIN C C, SHEN P Y. Pressure-induced metastable phase transformations of calcium metasilicate (CaSiO₃): a Raman spectroscopic study [J]. Materials Chemistry and Physics, 2016, 182: 508–519. doi: 10.1016/j.matchemphys.2016.07.065
[33]	KRONBO C H, MENESCARDI F, CERESOLI D, et al. High pressure structure studies of three SrGeO₃ polymorphs: amorphization under pressure [J]. Journal of Alloys and Compounds, 2021, 855: 157419. doi: 10.1016/j.jallcom.2020.157419

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Synthesis of 6H-Type Hexagonal Perovskite Phase of BaGeO₃ at High Temperature and High Pressure

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Synthesis of 6H-Type Hexagonal Perovskite Phase of BaGeO₃ at High Temperature and High Pressure