Publication List (1989-Present)

(Xianyu Xue)

• Xue, X., Kanzaki, M., and Stebbins, J.F. (2026) A first-principles investigation of water incorporation mechanisms in MgSiO3 clinoenstatite. American Mineralogist, in press.(Early Publication, Available Online: July 22, 2026 ).[Link]
  
• Xue, X., Kanzaki, M., and Stebbins, J.F. (2026) Clarifying the incorporation mechanisms of water in MgSiO3 clinoenstatite: A comprehensive NMR and vibrational spectroscopic study. American Mineralogist, in press.(Early Publication, Available Online: July 22, 2026 ).[Link]
  
• Xue, X., Kanzaki, M., and Stebbins, J.F. (2026) Si-Al disorder in natural and synthetic prehnite (Ca2Al2Si3O10(OH)2) clarified by multi-nuclear NMR and first-principles calculation. American Mineralogist, 111(9):1477-1489.[Link]
  
• Kanzaki, M. & Xue, X. (2026) Structural and spectroscopuc characterization of keatite (SiO2), Journal of the Ceramic Society of Japan, 134(1),1-4 (also cover figure of the issue). https://doi.org/10.2109/jcersj2.25143 (First online: Oct 28, 2025, Open access).[Link]
  
• Xue, X., Kanzaki, M. & Yin, R. Unravelling the incorporation mechanisms of water in aluminous orthoenstatite: II. comprehensive 1H, 29Si and 27Al NMR measurements. Contrib Mineral Petrol 179, 105 (2024). https://doi.org/10.1007/s00410-024-02182-5 (Published: November 11, 2024, Open access).[Link]
  
• Xue, X., and Kanzaki, M. (2024) Unravelling the incorporation mechanisms of water in aluminous orthoenstatite: I. First-principles calculations. Contributions to Mineralogy and Petrology, 179, 104, https://doi.org/10.1007/s00410-024-02171-8 (Published: November 9, 2024, Open access).[Link]
  
• Xue, X., and Kanzaki, M. (2024) Correlation between Si-Al disorder and hydrogen-bonding distance variation in ussingite (Na2AlSi3O8OH) revealed by one- and two-dimensional multi-nuclear NMR and first-principles calculation. American Mineralogist, 109(5), 858-871. (First online: May 1, 2024).[Link]
  
• Xue, X., Kanzaki, M., Djirar, A.-E., and Gregson, C. (2024) Incorporation mechanisms and infrared absorption coefficients of water in MgSiO3 orthoenstatite clarified via comprehensive NMR and vibrational spectroscopic measurements, and first-principles calculations. Contributions to Mineralogy and Petrology, 179(4), 33 (Published: 25 March 2024, Open access) [Link]
  
• Marugata, S., Kagi, H., Ijichi, Y., Komatsu, K., Xue, X., and Sugiyama, K. (2022) Experimental evidence of static disorder of carbonate ions in Ba-doped calcite. Journal of Solid State Chemistry, 312, 123258.[Link]
  
• Xue, X. (2020) Comment on "Towards the reconciliation of viscosity change and CO2-induced polymerization in silicate melts" by Yann Morizeta, Michael Paris, David Sifre, Ida Di Carlo, Sandra Ory, and Fabrice Gaillard [Chemical Geology 458 (2017) 38-47]. Chemical Geology, 550, 119675.[Link]
  
• Xianyu Xue, Masami Kanzaki, Paul Floury, Tsubasa Tobase, James Eguchi, Carbonate speciation in depolymerized and polymerized (alumino)silicate glasses: Constraints from 13C MAS and static NMR measurements and ab initio calculations, (2018) Chemical Geology,479, 151-165, ISSN 0009-2541,[Link]
  
• Kanzaki, M. and Xue, X. (2017) Protoenstatite in MgSiO3 samples prepared by conventional solid state reaction, J. Mineral. Petrol. Sci., 112 (Adv. Publication online). doi:10.2465/jmps.170616[Link]
  
• Kanzaki, M., Xue, X., Wu, Y., and Nie, S.F. (2017) Crystal structures of two oxygen-deficient perovskite phases in the CaSiO3-CaAlO2.5 join. Physics and Chemistry of Minerals, 44, 717-733.[Link]
  
• Xue, X., Kanzaki, M., Turner, D., and Loroch, D. (2017) Hydrogen incorporation mechanisms in forsterite: New insights from 1H and 29Si NMR spectroscopy and first-principles calculation. American Mineralogist, 102,519-536.[Link]
  
• Kanzaki, M., & Xue, X. (2016). Cation distribution in Mg-Zn olivine solid solution: a 29Si MAS NMR and first-principles calculation study. Journal of Mineralogical and Petrological Sciences, 111, 292-296.[Link]
  
• Malfait, W. J. and Xue X. (2014) Hydroxyl speciation in felsic magmas. Geochim. Cosmochim. Acta 140, 606-620.[Link]
  
• Jonathan F. Stebbins and Xianyu Xue NMR Spectroscopy of Inorganic Earth Materials in Reviews in Mineralogy and Geochemistry, 2014, v. 78, p. 605-653, doi:10.2138/rmg.2014.78.15 [Link]
  
• Liu, X., Kanzak, M., and Xue, X. (2013) Crystal structures of Zn2SiO4 III and IV synthesized at 6.5?8 GPa and 1,273 K. Physics and Chemistry of Minerals, 40(6), 467-478. [Link]
  
• Charles A. Geiger, G. Diego Gatta, Xianyu Xue, Gary J. McIntyre (2012) A Neutron and X-Ray Diffraction and IR and 1H and 29Si NMR Spectroscopic Investigation of Armenite: Behavior of Extra Framework Ca Cations and H2O Molecules in Microporous Silicates. Zeitschrift fur Kristallographie, , 227(7), 411-426. doi: 10.1524/zkri.2012.1515 (F. Liebau memorial volume).[Link]
  
• Kanzaki, M. and Xue, X. (2012) Structural characterization of moganite-type AlPO4 by NMR and powder X-ray diffraction. Inorganic Chemistry, 51,6164-6172.[Link]
  
• Xue, X. and Kanzaki, M. (2012) Distinct 29Si MAS NMR peaks from Si-Al permutation on neighboring T sites of unequal Si-O-T angles: direct evidence from J-resolved experiment on K-cymrite (KAlSi3O8.H2O). Journal of Physical Chemistry C, 116,10714-10722, doi: 10.1021/jp3008859.[Link]
  
• Masami KANZAKI, Xianyu XUE, Julien AMALBERTI and Qian ZHANG (2012) Raman and NMR spectroscopic characterization of high-pressure K-cymrite (KAlSi3O8.H2O) and its anhydrous form (kokchetavite). Journal of Mineralogical and Petrological Sciences, 107, 114-119.[Link]
  
• Kanzaki, M., Xue, X., Reibstein, S., Berryman, E., and Namgung, S. (2011) Structures of two new high-pressure forms of AlPO4 by X-ray powder diffraction and NMR spectroscopy. Acta Crystallographica B, 67, 30-40.[Link]
  
• Xue, X. (2010) Determination of J coupling constants between spin-1/2 and quadrupolar nuclei in inorganic solids from spin echo and refocused INEPT experiments: A case study on AlPO4 berlinite. Solid State Nuclear Magnetic Resonance, 38, 62-73 [Link]
  
• Kanzaki, M. (2010) Crystal structure of a new high-pressure polymorph of topaz-OH. American Mineralogist, 95, 1349-1352.[Link]
  
• Xue, X., Kanzaki, M., and Fukui, H. (2010) Unique crystal chemistry of two polymorphs of topaz-OH: a multi-nuclear NMR and Raman study. American Mineralogist, 95, 1276-1293.[Link]
  
• Malfait, W.J. and Xue, X.(2010) The partial 1H NMR spectra of Al-OH and molecular H2O in hydrous aluminosilicate glasses: Component-Resolved analysis of 27Al-1H cross polarization and 1H spin-echo MAS NMR spectra. Solid State Nuclear Magnetic Resonance, 37,60-68. [Link]
  
• Malfait, W.J and Xue, X. (2010) The nature of hydroxyl groups in aluminosilicate glasses: quantifying Si-OH and Al-OH abundances along the SiO2-NaAlSiO4 join by 1H, 27Al-1H and 29Si-1H NMR spectroscopy. Geochimica et Cosmochimica Acta, 74, 719-737. [Link]
  
• Xue, X. and Kanzaki, M. (2009) Proton distributions and hydrogen bonding in crystalline and glassy hydrous silicates and related inorganic materials: insights from high-resolution solid-state NMR spectroscopy (feature article). Journal of the American Ceramic Society, 92(12), 2803-2830.[Hightlight][Link]
  
• Xue, X., Zhai, S., and Kanzaki, M. (2009) Si-Al distribution in high-pressure CaAl4Si2O11 phase: a 29Si and 27Al NMR study. American Mineralogist, 94, 1739-1742[Link]
  
• Xue, X. 2009 Water speciation in hydrous silicate and aluminosilicate glasses: Direct evidence from ²⁹Si-¹H and ²⁷Al-¹H double-resonance NMR. American Mineralogist, 94, 395-398[Journal Link]
  
• Xue, X. and Kanzaki, M., 2008. Multi-nuclear, multi-dimensional solid-state NMR spectroscopy as an attractive structural probe: applications to hydrous high-pressure minerals and aluminosilicate glasses, Chikyukagaku (Geochemistry) 42, 133-155 (in Japanese) [pdf download]
  
• Xue, X., Kanzaki, M., and Shatskiy, A., 2008. Dense hydrous magnesium silicates, phase D and superhydrous B: New structural constraints from one- and two- dimensional ²⁹Si and ¹H NMR. American Mineralogist, 93, 1099-1111.[Link][Highlight]
• Xue, X. and Kanzaki, M., 2008. Structure of hydrous aluminosilicate glasses along the diopside - anorthite join: a comprehensive one- and two- dimensional ¹H and ²⁷Al NMR study. Geochimica et Cosmochimica Acta, 72(6), 2331-2348. [Link]
• Xue, X., and Kanzaki, M. (2007) High-pressure delta-Al(OH)₃ and delta-AlOOH phases and isostructural hydroxides/oxyhydroxides: New structural insights from high-resolution ¹H and ²⁷Al NMR. Journal of Physical Chemistry B, 111, 13156-13166. [Link]
• Xue, X., and Kanzaki, M. (2007) Al coordination and water speciation in hydrous aluminosilicate glasses: direct evidence from high-resolution heteronuclear ¹H-²⁷Al correlation NMR. Solid State Nuclear Magnetic Resonance, 31, 10-27. [Link]
• Xue, X., and Kanzaki, M. (2006) Depolymerization effect of water in aluminosilicate glasses: direct evidence from ¹H-²⁷Al heteronuclear correlation NMR. American Mineralogist, 91, 1922-1926. [Link]
• Xue, X., Kanzaki, M., Fukui, H., Ito, E., and Hashimoto, T. (2006) Cation order and hydrogen bonding of high-pressure phases in the Al₂O₃-SiO₂-H₂O system: An NMR and Raman study. American Mineralogist, 91, 850-861. [Link]
• Xue, X., and Kanzaki, M. (2004) Dissolution mechanisms of water in depolymerized silicate melts: Constraints from ¹H and ²⁹Si NMR spectroscopy and ab initio calculations. Geochimica et Cosmochimica Acta, 68(24), 5027-5057. [Link]
• Xue, X., Kanzaki, M., Neuville, D.R., and Kawamoto, T. (2004) Structure and properties of silicate melts and fluids. Geochimica et Cosmochimica Acta, 68(24), 5011-5011. [Link]
• Tsujimura, T., Xue, X., Kanzaki, M., and Walter, M.J. (2004) Sulfur speciation and network structural changes in sodium silicate glasses: Constraints from NMR and Raman spectroscopy. Geochimica et Cosmochimica Acta, 68(24), 5081-5101. [Link]
• Xue, X. and M. Kanzaki (2001) An ab initio calculation of ¹⁷ O and ¹H NMR parameters for various OH groups: Implications to the speciation and dynamics of dissolved water in silicate glasses . Journal of Physical Chemistry B, 105, 3422.
• Xue, X. and M. Kanzaki (2000) An ab initio calculation of ¹⁷ O and ²⁹Si NMR parameters for SiO₂ polymorphs . Solid State Nuclear Magnetic Resonance, 16, 245.
• Xue, X. and M. Kanzaki (1999) NMR characteristics of possible oxygen sites in aluminosilicate glasses and melts: an ab initio study. J. Phys. Chem. B, 103, 10816-10830
• Xue X, Kanzaki M (1998) Correlations between ²⁹Si, ¹⁷O and ¹H NMR properties and local structures in silicates - An ab initio calculation. Phys Chem Minerals, 26, 14-30
• Kanzaki M, Xue X, Stebbins JF (1998) Phase relations in Na₂O-SiO₂ and K₂O-SiO₂ systems up to 14 GPa and ²⁹Si NMR study of the new high-pressure phases: Implications to the structure of high-pressure silicate glasses. Phys. Earth Planet. Int., 107, 9-21
• Xue X, Stebbins JF, Kanzaki M (1994) Correlations between ¹⁷O NMR parameters and local structure around oxygen in high-pressure silicates: Implications for the structure of silicate melts at high pressure. Am Mineral 79: 31-42
• Xue X, Stebbins JF (1993) ²³Na NMR chemical shifts and local Na coordination environments in silicate crystals, melts and glasses. Phys Chem Minerals 20: 297-307
• Xue X, Stebbins JF, Kanzaki M (1993) A ²⁹Si MAS NMR study of sub-Tg amorphization of stishovite at ambient pressure. Phys Chem Minerals 19: 480-485
• Kanzaki M, Stebbins JF, Xue X (1992) Characterization of crystalline and amorphous silicates quenched from high pressure by ²⁹Si MAS NMR spectroscopy. In: Syono, Y.&Manghnani, M. H. (ed.), High-Pressure Research: Application to Earth and Planetary Sciences, Tokyo, Terra Scientific Publishing Company, 89-100
• Stebbins JF, Farnan I, Xue X (1992) The structure and dynamics of alkali silicate liquids: one view from NMR spectroscopy. Chem Geol 96: 371-386
• Xue X, Stebbins JF, Kanzaki M, McMillan PF, Poe B (1991) Pressure-induced silicon coordination and tetrahedral structural changes in alkali oxide-silica melts up to 12 GPa: NMR, Raman, and infrared spectroscopy. Am Mineral 76: 8-26
• Kanzaki M, Stebbins JF, Xue X (1991) Characterization of quenched high pressure phases in the system CaSiO₃ by XRD and ²⁹Si NMR. Geophys Res Lett 18: 463-466
• Xue X, Baadsgaard H, Irving AJ, Scarfe CM (1990) Geochemical and isotopic characteristics of lithospheric mantle beneath West Kettle River, British Columbia: Evidence from ultramafic xenoliths. J Geophys Res 95: 15879-15891
• Xue X, Stebbins JF, Kanzaki M, Tr?ines RG (1989) Silicon coordination and speciation changes in a silicate liquid at high pressures. Science 245: 962-964