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Elucidation of the Al/Si Ordering in Gehlenite Ca2Al2SiO7 by Combined Si-29 and Al-27 NMR Spectroscopy/Quantum Chemical Calculations

Abstract:

We have investigated the Al/Si ordering in the pseudoisolated pairs of tetrahedral sites of the structure of crystalline gehlenite Ca 2Al 2SiO 7 by means of 29Si and 27Al NMR and first-principles quantum mechanical calculations. 29Si NMR spectra of isotopically enriched samples enables the precise determination of the population of the two silicon sites Si-(OAl) 3-n(OSi) n (n = 0, 1) and hence the amount of Al-O-Al linkages. This leads to a reliable and model-free quantification of the depart...

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Publication status:
Published

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Publisher copy:
10.1021/cm3016935
Journal:
CHEMISTRY OF MATERIALS More from this journal
Volume:
24
Issue:
21
Pages:
4068-4079
Publication date:
2012-11-13
DOI:
EISSN:
1520-5002
ISSN:
0897-4756
Language:
English
Keywords:
Pubs id:
pubs:366902
UUID:
uuid:09120d62-13a7-4b45-8167-d51be7e4ef69
Local pid:
pubs:366902
Source identifiers:
366902
Deposit date:
2013-11-16

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