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Ab initio studies of possible fluorine-bearing four- and fivefold coordinated Al species in aluminosilicate glasses
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Yun Liu
Published/Copyright:
March 26, 2015
Abstract
Ab initio NMR gauge-including atomic orbital (GIAO) calculations were used to constrain assignments of resonances in 27Al NMR spectra of F-bearing alkali aluminosilicate glasses. The effect of bond angles within the range 126-150° on the chemical shift was investigated using cluster models of next-nearest atoms that are charge balanced by hydrogen atoms. GIAO calculations used geometries obtained through optimization at fixed Al-O-Si bond angles. The calculated peak positions for all of the 4-fold coordinated Al species yielded calculated 27Al NMR peak positions in good agreement with the experimental data, suggesting that any or all of the species AlF4-, AlF3O(SiH3)-, AlF2O2(SiH3)2-, and AlFO3(SiH3)3- may be present. Three of the investigated 5-fold coordinated species AlF52-, AlF3O2(SiH3)22-, and AlF2O3(SiH3)32- fit the experimental requirements well, whereas the remaining 5-fold coordinated species that were tested [AlF4O(SiH3)2-, and AlFO4(SiH3)42-] did not.
Received: 2000-1-10
Accepted: 2001-1-3
Published Online: 2015-3-26
Published in Print: 2001-4-1
© 2015 by Walter de Gruyter Berlin/Boston
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- Biodurability of talc
- Microbial biomineralization in weathered volcanic ash deposit and formation of biogenic minerals by experimental incubation
- In situ atomic force microscopy study of hectorite and nontronite dissolution: Implications for phyllosilicate edge surface structures and dissolution mechanisms
- Na- and Cs-exchange in a clinoptilolite-rich rock: Analysis of the outgoing cations in solution
- The effects of time, temperature, and concentration on Sr2+ exchange in clinoptilolite in aqueous solutions
- Thermodynamics of ion-exchanged and natural clinoptilolite
- Thermochemical study of calcium zeolites–heulandite and stilbite
- Fe3+/ΣFe vs. FeLα peak energy for minerals and glasses: Recent advances with the electron microprobe
- Fibrous nanoinclusions in massive rose quartz: The origin of rose coloration
- Cathodoluminescence study of apatite crystals
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