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Aluminum ordering and clustering in Al-rich synthetic phlogopite: {1H} → 29Si CPMAS HETCOR spectroscopy and atomistic calculations
-
Ramona Langner
,
Alberto García
Published/Copyright:
April 2, 2015
Abstract
The cationic ordering in the octahedral and tetrahedral sheets of Al-rich synthetic phlogopites with composition K(Mg3-xAlx)[Al1+xSi3-xO10](OH)2 (0.0 < x < 1.0) has been investigated using a combined approach of Monte Carlo simulations based on the “J formalism” (Bosenick et al. 2001; Warren et al. 2001) and 1H, 29Si MAS and {1H} → 29Si CPMAS/HETCOR solid-state NMR spectroscopic experiments. Our results are compatible with the well-established Loewenstein’s rule of Al-Al avoidance in the tetrahedral sheets, but the Si/IVAl and Mg/VIAl distributions show a tendency to segregation of the excess Al atoms, and we observe a preference for VIAl and IVAl to occupy directly neighbored octahedral and tetrahedral sites. As a result the structure is separated into clusters of original phlogopite composition {K(Mg3)[AlSi3O10](OH)2} and clusters of “eastonite” composition {K(Mg2Al)[Al2Si2O10] (OH)2} that encompass a whole T-O-T layer package, although Al is solved in the phlogopite structure homogeneously on a macroscopic level.
Keywords : HETCOR CPMAS NMR; phlogopite; Monte Carlo simulations; J formalism; totalenergy calculations; GULP; SIESTA
Received: 2011-3-24
Accepted: 2011-10-27
Published Online: 2015-4-2
Published in Print: 2012-2-1
© 2015 by Walter de Gruyter Berlin/Boston
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Keywords for this article
HETCOR CPMAS NMR;
phlogopite;
Monte Carlo simulations;
J formalism;
totalenergy calculations;
GULP;
SIESTA
Articles in the same Issue
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- Thermal elastic behavior of CaSiO3-walstromite: A powder X-ray diffraction study up to 900 °C
- Magnesiohögbomite-2N4S: A new polysome from the central Sør Rondane Mountains, East Antarctica
- Hanjiangite, a new barium-vanadium phyllosilicate carbonate mineral from the Shiti barium deposit in the Dabashan region, China
- Combined neutron and X-ray diffraction determination of disorder in doped zirconolite-2M
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- MAS NMR measurements and ab initio calculations of the 29Si chemical shifts in dumortierite and holtite
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