Abstract
Superhydrous phase B is an important dense hydrous magnesium silicate (DHMS) phase in a hydrous peridotite system for understanding the deep water cycle in the Earth’s interior. A large amount of Al can be substituted in the crystal structure of superhydrous phase B, but its position in the crystal structure has yet to be determined. Here, we investigated the crystal structure of Al-bearing superhydrous phase B (Mg8.1Si2.0Al1.9H5.9O18) by single-crystal X-ray diffraction (SC-XRD), together with Raman and Fourier-transform infrared (FT–IR) spectroscopies to determine the positions of Al and predict the positions of H. From crystal structure refinement, we clarified that Al was located in the octahedral Mg1, Mg2, and Si1 sites with a Pnnm space group. Furthermore, the result is consistent with a previously proposed substitution reaction: 2Mg2+ + Si4+ ⇄ 2Al3+ + 2H+ + □Mg. The obtained FT–IR spectra, difference Fourier maps, and bond-valence revealed new H positions at (1) O6–H⋯O4, which is a part of the AlO6 octahedron; (2) O5–H⋯O3, which is the same as the Mg-endmember superhydrous phase B, and (3) O4-H⋯O1, which is the shared edge of the Mg2O6 and Mg4O6 octahedra. By summarizing the present study together with the previous studies, it is predicted that the cause of the phase transition between Pnnm and Pnn2 occurs at ~ 1300 ℃ due to the synthesis temperature, which is not due to the substitution of metal elements.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Brese NE, O’Keeffe M (1991) Bond-valence parameters for solids. Acto Crystallogr B47:192–197. https://doi.org/10.1107/S0108768190011041
Brown ID, Altermatt D (1985) Bond-valence parameters obtained from a systematic analysis of the inorganic crystal structure database. Acta Crystallogr B 41:244–247. https://doi.org/10.1107/S0108768185002063
Brown JM, Shankland TJ (1981) Thermodynamic parameters in the Earth as determined from seismic profiles. Geophys J Int 66(3):579–596. https://doi.org/10.1111/j.1365-246X.1981.tb04891.x
Cynn H, Hofmeister AM, Burnley PC (1996) Thermodynamic properties and hydrogen speciation from vibrational spectra of dense hydrous magnesium silicates. Phys Chem Miner 23:361–376. https://doi.org/10.1007/BF00199502
Farrugia LJ (1999) WinGX suite for small-molecule single-crystal crystallography. J Appl Crystallogr 32:837–838. https://doi.org/10.1107/S0021889899006020
Frost DJ, Fei Y (1998) Stability of phase D at high pressure and high temperature. J Geophys Res 103(B4):7463–7474. https://doi.org/10.1029/98JB00077
Gasparik T (1990) Phase relations in the transition zone. J Geophys Res 95(B10):15751–15769. https://doi.org/10.1029/JB095iB10p15751
Holl CM, Smyth JR, Jacobsen SD, Frost DJ (2008) Effect of hydration on the structure and compressibility of wadsleyite, β-(Mg2SiO4). Am Mineral 93(4):598–607. https://doi.org/10.2138/am.2008.2620
Horiuchi H, Sawamoto H (1981) β-Mg2SiO4: single-crystal X-ray diffraction study. Am Mineral 66(5–6):568–575
Hovestreydt E (1983) On the atomic scattering factor for O2-. Acta Crystallogr A39:268–269
Kakizawa S, Inoue T, Nakano H, Sakamoto N, Yurimoto H (2018) Stability of Al-bearing superhydrous phase B at the mantle transition zone and the uppermost lower mantle. Am Mineral 103(8):1221–1227. https://doi.org/10.2138/am-2018-6499
Katsura T, Yoneda A, Yamazaki D, Yoshino T, Ito E (2010) Adiabatic temperature profile in the mantle. Phys Earth Planet Inter 183:212–218. https://doi.org/10.1016/j.pepi.2010.07.001
Kawamoto T (2004) Hydrous phase stability and partial melt chemistry in H2O-saturated KLB-1 peridotite up to the uppermost lower mantle conditions. Phys Earth Planet Inter 143–144:387–395. https://doi.org/10.1016/j.pepi.2003.06.003
Kawamoto T (2006) Hydrous phases and water transport in the subducting slab. Rev Miner Geochem 62:273–289
Koch-Müller M, Dera P, Rei Y, Hellwig H, Liu Z, Van Orman J, Wirth R (2005) Polymorphic phase transition in superhydrous phase B. Phys Chem Miner 32:349–361. https://doi.org/10.1007/s00269-005-0007-4
Komabayashi T, Omori S (2006) Internally consistent thermodynamic data set for dense hydrous magnesium silicates up to 35 GPa, 1600°C: implications for water circulation in the Earth’s deep mantle. Phys Earth Planet Inter 156:89–107. https://doi.org/10.1016/j.pepi.2006.02.002
Komabayashi T, Omori S, Maruyama S (2004) Petrogenetic grid in the system MgO-SiO2-H2O up to 30 GPa, 1600°C: applications to hydrous peridotite subducting into the Earth’s deep interior. J Geophys Res 109:B03206. https://doi.org/10.1029/2003JB002651
Kudoh Y, Nagase T, Ohta S, Sasaki S, Kanzaki M, Tanaka M (1994) Crystal structure and compressibility of superhydrous phase B, Mg20Si6H8O36. In: Schmidt SC, Shaner JW, Samara GA, Ross M (eds) High-Pressure Science and Technology. American Institute of Physics, pp 469–472. https://doi.org/10.1063/1.46076
Libowitzky E (1999) Correlation of O–H stretching frequencies and O–H…O hydrogen bond lengths in mineral. Monatshefte Chem 130:1047–1059. https://doi.org/10.1007/BF03354882
Litasov KD, Ohtani E (2003) Stability of various hydrous phases in CMAS-pyrolite-H2O system up to 25 GPa. Phys Chem Miner 30:147–156. https://doi.org/10.1007/s00269-003-0301-y
Liu L-G, Lin C-C, Mernagh TP, Inoue T (2002) Raman spectra of phase C (superhydrous phase B) at various pressures and temperatures. Eur J Miner 14(1):15–23. https://doi.org/10.1127/0935-1221/2002/0014-0015
Maslen EN, Fox AG, O'Keefe MA (2004) X-ray scattering. In: Price E (ed) International Tables for Crystallography Volume C (Mathematical, physical and chemical tables). Kluwer Academic Publisher, pp 554–589
Matrosova EA, Welch MD, Bobrov AV, Bindi L, Pushcharovsky DY, Irifune T (2019) Incorporation of Ti into the crystal structures of the high-pressure dense silicates anhydrous phase B and superhydrous phase B. Phys Chem Miner 46:909–920. https://doi.org/10.1007/s00269-019-01050-0
Nishi M, Irifune T, Tsuchiya J, Tange Y, Nishihara Y, Fujino Y, Higo Y (2014) Stability of hydrous silicate at high pressures and water transport to the deep lower mantle. Nat Geosci 7:224–227. https://doi.org/10.1038/ngeo2074
Ohira I, Ohtani E, Sakai T, Miyahara M, Hirao N, Ohishi Y, Nakajima M (2014) Stability of a hydrous δ-phase, AlOOH-MgSiO2(OH)2, and a mechanism for water transport into the base of lower mantle. Earth Planet Sci Lett 124:105–117. https://doi.org/10.1016/j.epsl.2014.05.059
Ohtani E, Mizobata H, Yurimoto H (2000) Stability of dense hydrous magnesium silicate phases in the system Mg2SiO4-H2O and MgSiO3-H2O at pressures up to 27 GPa. Phys Chem Miner 27:533–544. https://doi.org/10.1007/s002690000097
Ohtani E, Touma M, Litasov KD, Kubo T, Suzuki A (2001) Stability of hydrous phases and water storage capacity in the transitional zone and lower mantle. Phys Earth Planet Inter 124:105–117. https://doi.org/10.1016/S0031-9201(01)00192-3
Ohtani E, Toma M, Kubo T, Kondo T, Kikegawa T (2003) In situ X-ray observation of decomposition of superhydrous phase B at high pressure and temperature. Geophys Res Lett 30(2):1029. https://doi.org/10.1029/2002GL015549
Ohtani E, Litasov KD, Hosoya T, Kubo T, Kondo T (2004) Water transport into the deep mantle and formation of a hydrous transition zone. Phys Earth Planet Inter 143–144:255–269. https://doi.org/10.1016/j.pepi.2003.09.015
Pacalo REG, Parise JB (1992) Crystal structure of superhydrous phase B, a hydrous magnesium silicate synthesized at 1400°C and 20 GPa. Am Mineral 77(5–6):681–684
Pamato MG, Myhill R, Boffa Ballaran T, Frost DJ, Heidelbach F, Miyajima N (2015) Lower-mantle water reservoir implied by the extreme stability of a hydrous aluminosilicate. Nat Geosci 8:75–79. https://doi.org/10.1038/ngeo2306
Pearson DG, Brenker FE, Nestola F, McNill J, Nasdala L, Hutchison MT, Matveev S, Mather K, Sliversmit G, Schmitz S, Vakemans B, Vincze L (2014) Hydrous mantle transition zone indicated by ringwoodite included within diamond. Nature 507:221–224. https://doi.org/10.1038/nature13080
Phillips BL, Burnley PC, Worminghaus K, Navrotsky A (1997) 29Si and 1H NMR spectroscopy of high-pressure hydrous magnesium silicates. Phys Chem Miner 24:179–190. https://doi.org/10.1007/s002690050031
Sano-Furukawa A, Kuribayashi T, Komatsu K, Yagi T, Ohtani E (2011) Investigation of hydrogen sites of wadsleyite: a neutron diffraction study. Phys Earth Planet Inter 198(1–2):56–62. https://doi.org/10.1016/j.pepi.2011.07.003
Sheldrick GM (2008) A short history of SHELX. Acta Crystallogr A 46:112–122. https://doi.org/10.1107/S0108767307043930
Trots DM, Kurnosov A, Geeth MA, Manthilake M, Ovsyannikov SV, Akselrud LG, Hansen T, Smyth JR, Frost DJ (2013) The determination of hydrogen positions in superhydrous phase B. Am Mineral 98(10):1688–1692. https://doi.org/10.2138/am.2013.4475
Tschauner O, Huang S, Greenberg E, Prakapenka VB, Ma C, Rossman GR, Shen AH, Zhang D, Newville M, Lanzirotti A, Tait K (2018) Ice-VII inclusions in diamonds: evidence for aqueous fluid in Earth’s deep mantle. Science 359:1136–1139. https://doi.org/10.1126/science.aao3030
Wirth R, Vollmer C, Brrenker F, Matsyuk S, Kaminsky F (2007) Inclusions of nanocrystalline hydrous aluminium silicate “Phase Egg” in superdeep diamonds from Juina (Mato Grosso State, Brazil). Earth Planet Sci Lett 259(3–4):383–399. https://doi.org/10.1016/j.epsl.2007.04.041
Xue X, Kanzaki M, Shatskiy A (2008) Dence hydrous magnesium silicates, phase D, and superhydrous phase B: new structural constraints from one- and two-dimensional 29Si and 1H NMR. Am Mineral 93(7):1099–1111. https://doi.org/10.2138/am.2008.2751
Acknowledgements
The authors thank Y. Nishihara for technical support for FT–IR measurements. The comments provided by Associate Editor, anonymous reviewer, and Tetsuya Komabayashi greatly improved the clarity of the manuscript. S. Kakizawa was supported by Research Fellowships of the Japan Society for the Promotion of Science (JSPS) for Young Scientists (DC1). This work was supported by JSPS KAKENHI Grant Numbers 16J0269, 19K23457, 19KK0085, and 20K14572 for S. Kakizawa, and 26247073, 15H05828, 19KK0085 for T. Inoue.
Funding
This study was supported by JSPS KAKENHI Grant Numbers 16J0269, 19K23457, 19KK0085, and 20K14572 for Sho Kakizawa and 26247073, 15H05828, 19KK0085 for Toru Inoue.
Author information
Authors and Affiliations
Contributions
SK and TI conceived and designed the study. SK conducted high pressure and high-temperature experiments and analyzed samples using SEM–EDS, Raman, and FT–IR spectrometer at GRC, Ehime University. SK and TK conducted single-crystal X-ray structure refinement at Tohoku University. All authors wrote and discussed the content of the manuscript.
Corresponding author
Ethics declarations
Conflict of interest
Not applicable.
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Supplementary Information
Below is the link to the electronic supplementary material.
Rights and permissions
About this article
Cite this article
Kakizawa, S., Inoue, T. & Kuribayashi, T. Single-crystal X-ray structure refinement of Al-bearing superhydrous phase B. Phys Chem Minerals 48, 29 (2021). https://doi.org/10.1007/s00269-021-01152-8
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s00269-021-01152-8