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Crystal structure change of katoite, Ca3Al2(O4D4)3, with temperature at high pressure

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Abstract

To reveal the decomposition mechanism with temperature under high pressure, crystal structure of a hydrogrossular, katoite Ca3Al2(O4D4)3 has been studied by high-pressure and high-temperature neutron diffraction technique. The crystal structure was investigated using Rietveld method under a constraint of the space group Ia\(\overline{3}\)d. At pressure of approximately 8 GPa, the unit cell volume of katoite increased as a function of temperature. Although unusual expansion behavior was discerned in a temperature range between 200 and 400 °C, the unit cell was continuously expanded up to 850 °C. At 900 °C, katoite was decomposed and the residuals were dissolved completely in the dehydrated water. The results show that high-pressure strongly affects the increase of the katoite dehydration temperature from 300 to 900 °C. After cooling and decompression to ambient conditions, the peaks of katoite reappear together with those of corundum Al2O3 and portlandite Ca(OH)2. At 8 GPa, the volume of CaO8 dodecahedron and AlO6 octahedron expands with temperature up to 850 °C by about 8% and 13%, respectively. That of tetrahedral interstice, on the other hand, contracts by about 10%: the tetrahedral interstices are squeezed isotopically by the expansion of CaO8 dodecahedra and AlO6 octahedra. The neighboring D–D distance remains almost unchanged in this temperature range, while the O–D bond distance shrinks drastically just before decomposition. It is suggested that the shortening of O–D distance caused by the D–D repulsion destabilizes the O–D bond that results in the thermal decomposition of katoite.

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References

  • Armbruster T, Geiger CA (1993) Andradite crystal chemistry, dynamic X-site disorder and structural strain in silicate garnets. Eur J Mineral 5:59–71

    Article  Google Scholar 

  • Bell DR, Rossman GR (1992a) Water in Earth’s mantle: the role of nominally anhydrous minerals. Science 255:1391–1397

    Article  Google Scholar 

  • Bell DR, Rossman GR (1992b) Distribution of hydroxyl in garnets from the subcontinental mantle of southern Africa. Contrib Mineral Petrol 111:161–178

    Article  Google Scholar 

  • Beran A, Libowitzky E (2006) Water in natural mantle minerals. II: Olivine, garnet and accessory minerals. In: Keppler H, Smyth JR (eds) Water in nominally anhydrous minerals, vol 62. Reviews in Mineralogy and Geochemistry, Mineralogical Society of America, Chantilly, Virginia, pp 169–191

    Chapter  Google Scholar 

  • Beran A, Langer K, Andrut M (1993) Single crystal infrared spectra in the range of OH fundamentals of paragenetic garnet, omphacite and kyanite in an eclogitic mantle xenoliths. Mineral Petrol 48:257–268

    Article  Google Scholar 

  • Brese NE, O’keeffe M (1992) Bond-valence parameters for solids. Acta Crystallogr B47:192–197

    Google Scholar 

  • Brown ID (1992) Chemical and steric constraints in inorganic solids. Acta Crystallogr B48:553–572

    Article  Google Scholar 

  • Brown JM (1999) The NaCl pressure standard. J Appl Phys 86:5801–5808

    Article  Google Scholar 

  • Busing WR, Levy HA (1956) The effect of thermal motion on the estimation of bond lengths from diffraction measurements. Acta Crystallogr 17:142–146

    Article  Google Scholar 

  • Cheng W, Greenwood HG, Hu H, Frost DC (1990) XRD and XPS analyses of the grossular–hydrogrossular series. Can Mineral 28:87–91

    Google Scholar 

  • Cohen-Addad C, Ducros P, Durif A, Bertaut EF, Delapalme A (1964) Détermination de la position des atomes d’hydrogène dans l’hydrogrinat Al2O3, 3CaO, 6H2O par résonance magnétique nucléaire et diffraction neutronique. J Phys 25:478–483

    Article  Google Scholar 

  • Cohen-Addad C, Ducros P, Bertaut EF (1967) Étude de la substitution du groupement SiO4 par (OH)4 dans les composés Al2Ca3(OH)12 et Al2Ca3(SiO4)2.16(OH)3.36 de type grenat. Acta Crystallogr 23:220–230

    Article  Google Scholar 

  • Cruickshank DWJ (1956) The analysis of the anisotropic thermal motion of molecules in crystals. Acta Crystallogr 9:754–756

    Article  Google Scholar 

  • Cruickshank DWJ (1961) Coordinate errors due to rotational oscillations of molecules. Acta Crystallogr 14:896–897

    Article  Google Scholar 

  • Dilnesa BZ, Lothenbach B, Renaudin G, Wichser A, Kulik D (2014) Synthesis and characterization of hydrogarnet Ca3(AlXFe1–X)2(SiO4)y(OH)4(3–y). Cem Concr Res 59:96–111

    Article  Google Scholar 

  • Downs RT, Gibbs GV, Bartelmehs KL, Boisen MBJr (1992) Variations of bond lengths and volumes of silicate tetrahedra with temperature. Am Mineral 77:751–757

    Google Scholar 

  • Du W, Clark SM, Walker D (2015) Thermo-compression of pyrope-grossular garnet solid solutions: non-linear compositional dependence. Am Mineral 100:215–222

    Article  Google Scholar 

  • Erba A, Navarrete-Lopez AM, Lacivita V, D’Arco P, Zicovich-Wilson CM (2015) Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition. Phys Chem Chem Phys 17:2660–2669

    Article  Google Scholar 

  • Flint EP, McMurdie HF, Wells LS (1941) Hydrothermal and X-ray studies of the garnet–hydrogarnet series and the relationship of the series to hydration products of Portland cement. J Res Nat Bur Stand 26:13–33

    Article  Google Scholar 

  • Foreman DW (1968) Neutron and X-ray diffraction study of Ca3Al2(O4D4)3. J Chem Phys 48:3037–3041

    Article  Google Scholar 

  • Geiger CA, Rossman GR (2018) IR spectroscopy and OH− in silicate garnet: The long quest to document the hydrogarnet substitution. Am Mineral 103:384–393

    Article  Google Scholar 

  • Geiger CA, Langer K, Bell DR, Rossman GR, Winkler B (1991) The hydroxide component in synthetic pyrope. Am Mineral 76:49–59

    Google Scholar 

  • Hattori T, Sano-Furukawa A, Arima H, Komatsu K, Yamada A, Inamura Y, Nakatani T, Seto Y, Nagai T, Utsumi W, Iitake T, Kagi H, Katayama Y, Inoue T, Otomo T, Suzuya K, Kamiyama T, Arai M, Yagi T (2015) Design and performance of high-pressure PLANET beamline at pulsed neutron source at J-PARC. Nucl Instrum Methods Phys Res Sect A 780:55–67

    Article  Google Scholar 

  • Ingrin J, Skogby H (2000) Hydrogen in nominally anhydrous upper-mantle minerals: concentration levels and implications. Eur J Mineral 12:543–570

    Article  Google Scholar 

  • Jappy TG, Glasser FP (1991) Synthesis and stability of silica-substituted hydrogarnet Ca3Al2Si3 – xO12 – 4x(OH)4x. Adv Cem Res 4:1–8

    Article  Google Scholar 

  • Kobayashi S, Shoji T (1983) Infrared analysis of the grossular–hydrogrossular series. Mineral J 11:331–343

    Article  Google Scholar 

  • Lager GA, Von Dreele RB (1996) Neutron powder diffraction study of hydrogarnet to 9.0 GPa. Am Mineral 81:1097–1104

    Article  Google Scholar 

  • Lager GA, Armbruster T, Faber J (1987) Neutron and X-ray diffraction study of hydrogarnet Ca3Al2(O4H4)3. Am Mineral 72:756–765

    Google Scholar 

  • Lager GA, Armbruster T, Rotella FJ, Rossman GR (1989) OH substitution in garnets: X-ray and neutron diffraction, infrared, and geometric-modeling studies. Am Mineral 74:840–851

    Google Scholar 

  • Lager GA, Downs RT, Origlieri M, Garoutte R (2002) High-pressure single-crystal X-ray diffraction study of katoite hydrogarnet: evidence for a phase transition from Ia3d→I-43d symmetry at 5 GPa. Am Mineral 87:642–647

    Article  Google Scholar 

  • Lager GA, Marshall WG, Liu Z, Downs RT (2005) Re-examination of the hydrogarnet structure at high pressure using neutron powder diffraction and infrared spectroscopy. Am Mineral 90:639–644

    Article  Google Scholar 

  • Larson AC, Von Dreele RB (2004) general structure analysis system, (GSAS). Los Alamos National Laboratory Report LAUR, 86–784

  • Matsyuk SS, Langer K, Hösch A (1998) Hydroxyl defects in garnets from mantle xenoliths in kimberlites of the Siberian platform. Contrib Mineral Petrol 132:163–179

    Article  Google Scholar 

  • Meagher EP (1975) The crystal structures of pyrope and grossularite at elevated temperatures. Am Mineral 60:218–228

    Google Scholar 

  • Newton RC, Manning CE (2006) Solubilities of corundum, wollastonite and quartz in H2O–NaCl solutions at 800 °C and 10 kbar: interaction of simple minerals with brines at high pressure and temperature. Geochim Cosmochim Acta 70:5571–5582

    Article  Google Scholar 

  • Newton RC, Manning CE (2007) Solubility of grossular, Ca3Al2Si3O12, in H2O–NaCl solutions at 800 °C and 10 kbar, and the stability of garnet in the system CaSiO3–Al2O3–H2O–NaCl. Geochim Cosmochim Acta 71:191–5202

    Article  Google Scholar 

  • Newton RC, Manning CE (2008) Solubility of corundum in the system Al2O3–SiO2–H2O–NaCl at 800 °C and 10 kbar. Chem Geol 249:250–261

    Article  Google Scholar 

  • Nishiyama N, Wang Y, Sanehira T, Irifune T, Rivers ML (2008) Development of the Multi-anvil Assembly 6–6 for DIA and D-DIA type high-pressure apparatuses. High Pressure Res 28:307–314

    Article  Google Scholar 

  • Passaglia E, Rinaldi R (1984) Katoite, a new member of the Ca3Al2(SiO4)3-Ca3Al2(SiO4)3(OH)12 series and a new nomenclature for the hydrogrossular group of minerals. Bull Minéral 107:605–618

    Article  Google Scholar 

  • Ringwood AE (1991) Phase-transformations and their bearing on the constitution and dynamics of the mantle. Geochim Cosmochim Acta 55:2083–2110

    Article  Google Scholar 

  • Rivas-Mercury JM, Pena P, de Aza AH, Turrillas X (2008) Dehydration of Ca3Al2(SiO4)y(OH)4(3–y) (0 < y < 0.176) studied by neutron thermodiffractometry. J Eur Ceram Soc 28:1737–1748

    Article  Google Scholar 

  • Rodehorst U, Geiger CA, Armbruster T (2002) The crystal structures of grossular and spessartine between 100 and 600 K and the crystal chemistry of grossular-spessartine solid solutions. Am Mineral 87:542–549

    Article  Google Scholar 

  • Sacerdoti M, Passaglia E (1985) The crystal structure of katoite and implications within the hydrogrossular group of minerals. Bull Minéral 108:1–8

    Article  Google Scholar 

  • Sano-Furukawa A, Hattori T, Arima H, Yamada A, Tabata S, Kondo M, Nakamura A, Kagi H, Yagi T (2014) Six-axis multi-anvil press for high-pressure, high-temperature neutron diffraction experiments. Rev Sci Instrum 85:113905

    Article  Google Scholar 

  • Thieblot L, Roux J, Richet P (1998) High-temperature thermal expansion and decomposition of garnets. Eur J Mineral 10:7–16

    Article  Google Scholar 

  • Toby BH (2004) EXPGUI, a graphical user interface for GSAS. J Appl Crystallogr 34:210–213

    Article  Google Scholar 

  • Wilkins RWT, Sabine W (1973) Water content of some nominally anhydrous silicates. Am Mineral 58:508–516

    Google Scholar 

  • Withers AC, Wood BJ, Carroll MR (1998) The OH content of pyrope at high pressure. Chem Geol 147:161–171

    Article  Google Scholar 

  • Wood BJ, Kiseeva ES, Matzen AK (2013) Garnet in the Earth’s mantle. Elements 9:421–426

    Article  Google Scholar 

Download references

Acknowledgements

We thank two anonymous reviewers for their detailed constructive comments that helped significantly to improve the manuscript. The high-pressure and high-temperature neutron diffraction experiment was approved by the Neutron Science Proposal Review Committee of J-PARC/MLF (proposal no. 2015A0035). The work was partially supported by a Grant-in-Aid for Scientific Research (C) from the Japan Society for the Promotion of Science (project no. 26400511).

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Authors and Affiliations

  1. Division of Earth Evolution Sciences, Faculty of Life and Environmental Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, 305-8572, Japan

    Atsushi Kyono & Masato Kato

  2. J-PARC Center, Japan Atomic Energy Agency, 2-4 Shirakata, Tokai, Ibaraki, 319-1195, Japan

    Asami Sano-Furukawa & Takanori Hattori

  3. Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society, 162-1 Shirakata, Tokai, Ibaraki, 319-1106, Japan

    Shin-Ichi Machida

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  1. Atsushi Kyono
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  2. Masato Kato
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  3. Asami Sano-Furukawa
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  4. Shin-Ichi Machida
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  5. Takanori Hattori
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Correspondence to Atsushi Kyono.

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Kyono, A., Kato, M., Sano-Furukawa, A. et al. Crystal structure change of katoite, Ca3Al2(O4D4)3, with temperature at high pressure. Phys Chem Minerals 46, 459–469 (2019). https://doi.org/10.1007/s00269-018-1016-4

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