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Constraining ¹⁷O and ²⁷Al NMR spectra of high-pressure crystals and glasses: New data for jadeite, pyrope, grossular, and mullite

Kimberly E. Kelsey^1,*, Jonathan F. Stebbins¹, Lin-Shu Du^1, and Ben Hankins²

¹ Department of Geological and Environmental Sciences Stanford University, Stanford, California 94305-2115, U.S.A.
² U.S. Geological Survey, 345 Middlefield Road, Menlo Park, California 94025, U.S.A.

Correspondence: ^* E-mail: kkelsey{at}pangea.Stanford.edu

The ¹⁷O NMR spectra of glasses quenched from melts at high pressure are often difficult to interpret due to overlapping peaks and lack of crystalline model compounds. High-pressure aluminosilicate glasses often contain significant amounts of ^[5]Al and ^[6]Al, thus these high-pressure glasses must contain oxygen bonded to high-coordinated aluminum. The ¹⁷O NMR parameters for the minerals jadeite, pyrope, grossular, and mullite are presented to assist interpretation of glass spectra and to help test quantum chemical calculations. The ¹⁷O NMR parameters for jadeite and grossular support previous peak assignments of oxygen bonded to Si and high-coordinated Al in high-pressure glasses as well as quantum chemical calculations. The oxygen tricluster in mullite is very similar to the previously observed tricluster in grossite (CaAl₄O₇) and suspected triclusters in glasses. We also present ²⁷Al NMR spectra for pyrope, grossular, and mullite.

Key Words: NMR spectroscopy • pyrope • grossular • mullite • jadeite • aluminosilicate glasses • oxygen-17 • aluminum-27

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