Aluminum ordering and clustering in Al-rich synthetic phlogopite: { 1H} → 29Si CPMAS HETCOR spectroscopy and atomistic calculations

American Mineralogist

Volumn 97, Issue 2-3, 2012, Pages 341-352

  Langner, Ramona ^a   Fechtelkord, Michael ^a   García, Alberto ^b   Palin, Erika J ^c   López Solano, Javier ^d,e  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^e UNIVERSIDAD DE LA LAGUNA   (Spain)

Author keywords

GULP; HETCOR CPMAS NMR; J formalism; Monte Carlo simulations; Phlogopite; SIESTA; Total energy calculations

Indexed keywords

ALUMINUM; ALUMINUM ALLOYS; BINARY ALLOYS; MICA; MONTE CARLO METHODS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SILICON;

CPMASNMR; GULP; J FORMALISM; PHLOGOPITE; SIESTA; TOTAL ENERGY CALCULATION;

ALUMINUM METALLOGRAPHY;

ALUMINUM; CATION; MONTE CARLO ANALYSIS; NUCLEAR MAGNETIC RESONANCE; PHLOGOPITE;

EID: 84857562719     PISSN: 0003004X     EISSN: 19453027     Source Type: Journal    
DOI: 10.2138/am.2012.3840     Document Type: Article

References (39)

1. Bosenick, A., Dove, M.T., and Geiger, C.A. (2000) Simulation studies of pyrope-grossular solid solutions. Physics and Chemistry of Minerals, 27, 398-418. (Pubitemid 30458110)
2. Bosenick, A., Dove, M.T., Myers, E.R., Palin, E.J., Sainz-Diaz, C.I., Guiton, B., Warren, M.C., Craig, M.S., and Redfern, S.A.T. (2001) Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions. Mineralogical Magazine, 65, 193-219. (Pubitemid 32614961)
3. Christiansen, E.H., Burt, D.M., Sheridan, M.F., and Wilson, R.T. (1983) Petrogenesis of topaz rhyolites from the Western United States. Contributions to Mineralogy and Petrology, 83, 16-30.
4. 29Si MAS-NMR spectroscopy, and Al-Si distribution in the tetrahedral sheet. American Mineralogist, 76, 1485-1501.
5. Circone, S. and Navrotsky, A. (1992) Substitution of [6,4]Al in phlogopite: High-temperature solution calorimetry, heat capacities, and thermodynamic properties of the phlogopite-eastonite join. American Mineralogist, 77, 1191-1205. (Pubitemid 23387984)
6. 19F MAS NMR spectroscopies. American Mineralogist, 88, 47-53. (Pubitemid 36290450)
7. 27Al HETCOR and REDOR experiments. American Mineralogist, 88, 1046-1057.
8. 27Al magic-angle spinning N.M.R. spectroscopy. Journal of the Chemical Society-Chemical Communications, 10, 556-558.
9. Gale, J.D. and Rohl, A.L. (2003) The General Utility Lattice Program (GULP). Molecular Simulation, 29, 291-341. (Pubitemid 44115103)
10. Hamilton, D.L. and Henderson, C.M.B. (1968) The preparation of silicate composition by a gelling method. Mineralogical Magazine, 36, 832-838.
11. Hartmann, S.R. and Hahn, E.L. (1962) Nuclear double resonance in the rotating frame. Physical Review, 128, 2042-2053.
12. 29Si NMR spectroscopy. Journal of Physics C: Solid State Physics, 19, 4169-4181.
13. 29Si NMR spectroscopy. Solid State Communications, 53, 151-154. (Pubitemid 15461844)
14. 29Si MAS-NMR spectroscopy of mica-type silicates: Observed and predicted distribution of tetrahedral Al-Si. Physics and Chemistry of Minerals, 15, 84-90.
15. 29Si NMR spectra. Journal of Physical Chemistry, 93, 4311-4315.
16. Loewenstein, W. (1954) The distribution of aluminum in the tetrahedra of silicates and aluminates. American Mineralogist, 39, 92-96.
17. London, D. (1987) Internal differentiation of rare earth elements in pegmatites: effects of boron, phosphorus and fluorine. Geochimica et Cosmochimica Acta, 51, 403-420.
18. Massiot, D., Fayon, F., Capron, M., King, I., Le Calvé, S., Alonso, B., Durand, J.O., Bujoli, B., Gan, Z., and Hoatson, G. (2002) Modelling one- and two-dimensional solid-state NMR spectra. Magnetic Resonance in Chemistry, 40, 70-76. (Pubitemid 37296946)
19. Palin, E.J., Dove, M.T., Redfern, S.A.T., Bosenick, A., Sainz-Díaz, C.I., and Warren, M.C. (2001) Computational study of tetrahedral Al-Si ordering in muscovite. Physics and Chemistry of Minerals, 28, 534-544. (Pubitemid 32919280)
20. Palin, E.J. and Harrison, R.J. (2007) A Monte Carlo investigation of the thermodynamics of cation ordering in 2-3 spinels. American Mineralogist, 92, 1334-1345.
21. Palin, E.J., Dove, M.T., Redfern, S.A.T., Sainz-Díaz, C.I., and Lee, W.T. (2003) Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite. Physics and Chemistry of Minerals, 30, 293-304. (Pubitemid 36938477)
22. Papin, A., Sergent, J., and Robert, J.-L. (1997) Intersite OH-F distribution in an Al-rich phlogopite. European Journal of Mineralogy, 9, 501-508.
23. Pichavant, M. and Manning, D.A.C. (1984) Petrogenesis of tourmaline granites and topaz granites; the contribution of experimental data. Physics of Earth Planetary Interiors, 35, 31-50.
24. Pines, A., Gibby, M.G., and Waugh, J.S. (1971) Proton-enhanced nuclear induction spectroscopy. A method for high resolution NMR of dilute spins in solids. Journal of Chemical Physics, 56, 1776-1777.
25. Pines, A., Gibby, M.G., and Waugh, J.S. (1973) Proton-enhanced NMR of dilute spins in solids. Journal of Chemical Physics, 59, 569-590.
26. Putnis, A. and Angel, R.J. (1985) Al, Si ordering in cordierite using magic angle spinning NMR. 2. Models of Al, Si order from NMR data. Physics and Chemistry of Minerals, 12, 217-222.
27. 29Si spectra of synthetic cordierites. Physics and Chemistry of Minerals, 12, 211-216.
28. 2O: as single model for trioctahedral and dioctahedral micas. American Journal of Science, 288, 196-212.
29. Robert, J.-L., Beny, J.-M., Beny, C., and Volfinger, M. (1989) Characterization of lepidolites by Raman and infrared spectrometries. I. Relationships between OH-stretching wavenumbers and composition. Canadian Mineralogist, 27, 225-235.
30. Schreyer, W., Abraham, K., and Kulke, H. (1980) Natural sodium phlogopite coexisting with potassium phlogopite and sodium aluminium talc in a metamorphic evaporite sequence from Derrag, Tell Atlas, Algeria. Contributions to Mineralogy and Petrology, 74, 223-233.
31. Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., and Sánchez-Portal, D. (2002) The SIESTA method for ab-initio order-N materials simulation. Journal of Physics: Condensed Matter, 14, 2745-2779. (Pubitemid 34288362)
32. Vedder, W. (1964) Correlations between infrared spectrum and chemical composition of mica. American Mineralogist, 49, 736-768.
33. Velde, B. (1983) Infrared OH-stretch bands in potassic micas, talcs and saponites; influence of electronic configuration and site of charge compensation. American Mineralogist, 68, 1169-1173.
34. 29Si NMR spectra. Physics and Chemistry of Minerals, 22, 87-98. (Pubitemid 26455269)
35. Virgo, D. and Popp, R.K. (2000) Hydrogen deficiency in mantle derived phlogopites. American Mineralogist, 85, 753-759. (Pubitemid 30411484)
36. 4 spinel from first principles. Mineralogical Magazine, 64, 311-317. (Pubitemid 30323122)
37. Warren, M.C., Dove, M.T., Myers, E.R., Bosenick, A., Palin, E.J., Sainz-Diaz, C.I., Guiton, B.S., and Redfern, S.A.T. (2001) Monte Carlo methods for the study of cation ordering in minerals. Mineralogical Magazine, 65, 221-248. (Pubitemid 32614962)
38. Whalen, J.B., Currie, K.L., and Chappell, B.W. (1987) A-type granites: geochemical characteristics, discrimination, and petrogenesis. Contributions to Mineralogy and Petrology, 95, 407-419.
39. Wunder, B. and Melzer, S. (2002) Interlayer vacancy characterization of synthetic phlogopite micas by IR spectroscopy. European Journal of Mineralogy, 14, 1129-1138. (Pubitemid 35391629)