Startseite 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
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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

  • Xianyu Xue EMAIL logo und Masami Kanzaki
Veröffentlicht/Copyright: 4. Mai 2024
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American Mineralogist
Aus der Zeitschrift American Mineralogist Band 109 Heft 5

Abstract

Ussingite (Na2AlSi3O8OH) is a mineral with a unique interrupted framework structure and strong hydrogen bonding. It contains 4-, 6-, and 8-membered tetrahedral rings resembling feldspars, but, unlike the latter, is partially depolymerized. There are four crystallographically distinct tetrahedral (T) sites, two of which (T1, T2) are Q4 [i.e., having 4 next nearest neighbor (NNN) T sites], and the other two (T3, T4) are Q3 (i.e., having 3 NNN T sites), each with NNN (in brackets) of T1(1T2, 1T3, 2T4), T2(1T1, 2T3, 1T4), T3(1T1, 2T2), and T4(2T1, 1T2). There is one unique OH site in the T4-O8-H···O2-T3 configuration, where O8 and O2 are nonbridging O atoms (NBO). In the ordered structure, T1 is fully occupied by Al, and the other three T sites by Si. Previous X-ray and neutron diffraction and 1H and 29Si NMR studies gave contradictory conclusions regarding Si-Al disorder. In this study, we were able to unambiguously clarify the issue via comprehensive one- and two-dimensional 1H, 29Si, 27Al, and 23Na NMR and first-principles calculation. It was revealed that there is ~3% Si-Al disorder that occurs between neighboring T1-(O)-T2 sites, such that the formation of Al-O-Al linkage and Al(Q3) are avoided. The disorder was found to result in the development of Si(Q3) sites with various NNN, including 3Al and 3Si, and neighboring OH sites having significantly shorter and longer hydrogen-bonding distances than in the ordered structure, with 1H chemical shifts near 15~16 ppm and 11 ppm, in addition to a main peak near 13.9 ppm. Good correlation was found between 1H chemical shift, hydrogen-bonding (O-H, H···O, and O···O) distances, and Si-O distances in the Si-O-H···O-Si linkage. This suggests that Si-Al disorder is correlated with variation in hydrogen-bonding distances via through-bond transmission of bond valence variations. This could be a universal phenomenon also applicable to other hydrous minerals. The revelation of preferential partition of Al in Q4 over Q3 sites to avoid the formation of Al-OH and Al-NBO provides insight into their behavior in other partially depolymerized hydrous aluminosilicate systems, such as glasses and melts.

Keywords: Si-Al disorder; hydrogen bonding; NMR; first-principles calculation; ussingite; depolymerized; hydrous

Acknowledgments and Funding

We thank two anonymous reviewers for constructive comments and Tsutomu Ota for assistance with EPMA analysis. The purchase of the Bruker Avance NEO NMR spectrometer, which made this study possible, was supported by a JSPS grant (Kiban-A, No. 17H01174 to X.X.) and an operational expenses grant from Okayama University.

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Received: 2023-03-21
Accepted: 2023-07-18
Published Online: 2024-05-04
Published in Print: 2024-05-27

© 2024 by Mineralogical Society of America

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https://doi.org/10.2138/am-2023-9008
Schlagwörter für diesen Artikel
Si-Al disorder; hydrogen bonding; NMR; first-principles calculation; ussingite; depolymerized; hydrous

Artikel in diesem Heft

  1. Perspectives
  2. Characterizing basalt-atmosphere interactions on Venus: A review of thermodynamic and experimental results
  3. Influence of crystallographic anisotropy on the electrical conductivity of apatite at high temperatures and high pressures
  4. Using pyrite composition to track the multi-stage fluids superimposed on a porphyry Cu system
  5. Geochemical discrimination of pyrite in diverse ore deposit types through statistical analysis and machine learning techniques
  6. 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
  7. Single-crystal X-ray diffraction on the structure of (Al,Fe)-bearing bridgmanite in the lower mantle
  8. Multi-scale and multi-modal imaging study of mantle xenoliths and petrological implications
  9. Mineral and crystal chemical study of pseudo-C2/m non-metamict chevkinite-(Ce): An investigation into the intracrystalline distribution of LREE, HREE, and octahedral cations in samples from the Azores and Pakistan
  10. Evolution of layering in a migmatite sample: Implications for the petrogenesis of multidomain monazite and zircon
  11. Waipouaite, Ca3 (V4.54+V0.55+) O9[(Si2O5(OH)2][Si3O7.5(OH)1.5]·11H2O, a new polyoxovanadate mineral from the Aranga Quarry, New Zealand
  12. Scandio-winchite, ideally□(NaCa)(Mg4Sc)(Si8O22)(OH)2: The first Sc-dominant amphibole-supergroup mineral from Jordanów Śląski, Lower Silesia, southwestern Poland
  13. Znucalite, the only known zinc uranyl carbonate: Its crystal structure and environmental implications
  14. Presentation of the Dana Medal of the Mineralogical Society of America for 2023 to Razvan Caracas
  15. Acceptance of the Dana Medal of the Mineralogical Society of America for 2023
  16. Presentation of the Distinguished Public Service Award of the Mineralogical Society of America for 2024 to Sharon Tahirkheli
  17. Acceptance of the Distinguished Public Service Award of the Mineralogical Society of America for 2024
  18. Presentation of the Mineralogical Society of America Award for 2023 to Shaunna M. Morrison
  19. Acceptance of the Mineralogical Society of America Award for 2023
  20. Presentation of the 2023 Roebling Medal of the Mineralogical Society of America to Georges Calas
  21. Acceptance of the 2023 Roebling Medal of the Mineralogical Society of America
  22. Book Review
  23. Book Review: Cosmochemistry
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