Multinuclear high-resolution NMR study of compounds from the ternary system NaF-CaF2-AlF3: From determination to modeling of NMR parameters

Inorganic Chemistry

Volumn 45, Issue 25, 2006, Pages 10215-10223

  Martineau, C ^a   Body, M ^a   Legein, C ^a   Silly, G ^b   Buzare J Y ^a   Fayon, F ^c  

^a UNIVERSITÉ DU MAINE   (France)

^b UNIVERSITÉ DE MONTPELLIER   (France)

^c Centre National de la Recherche Scientifique   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33846126875     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic061348j     Document Type: Article

References (46)

1. Blaha, P.; Schwarz, K.; Masden, G. K. H.; Kvasnicka, D.; Luitz, J. In WIEN2k. An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties; Schwarz, K., Ed.; Technische Universität: Wien, Austria, 2001; ISBN 3-9501031-1-2.
2. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbersen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
3. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115-13118.
4. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186.
5. Pfrommer, B.; Raczkowski, D.; Canning, A.; Louie, S. G. PARATEC (PARAllel Total Energy Code); Lawrence Berkeley National Laboratory (with contributions from Mauri, F.; Cote, M.; Yoon, Y.; Pickard, C.; Heynes, P.): San Francisco, CA.
6. Iglesias, M.; Schwarz, K.; Blaha, P.; Baldomir, D. Phys. Chem. Miner. 2001, 28, 67-75.
7. Tsvyashchenko, A. V.; Fomicheva, L. N.; Magnitskaya, M. V.; Shirani, E. N.; Brudanin, V. B.; Filossofov, D. V.; Kochetov, O. I.; Lebedev, N. A.; Novgorodov, A. F.; Salamatin, A. V.; Korolev, N. A.; Velichkov, A. I.; Timkin, V. V.; Menushenkov, A. P.; Kuznetsov, A. V.; Shabanov, V. M.; Akselrod, Z. Z. Solid State Commun. 2001, 119, 153-158.
8. Bastow, T. J. Chem. Phys. Lett. 2002, 354, 156-159.
9. Siegel, R.; Hirschinger, J.; Carlier, D.; Ménétrier, M.; Delmas, C. Solid State Nucl. Magn. Reson. 2003, 23, 243-262.
10. Bastow, T. J. Chem. Phys. Lett. 2003, 380, 516-520.
11. Bastow, T. J.; West, G. W. J. Phys.: Condens. Matter 2003, 15, 8389-8406.
12. Corti, M.; Gabetta, A.; Fanciulli, M.; Svane, A.; Christensen, N. E. Phys. Rev. B 2003, 67, 064416.
13. Silly, G.; Legein, C.; Buzaré, J.-Y.; Calvayrac, F. Solid State NMR 2004, 25, 241-251.
14. Zhou, B.; Giavani, T.; Bildsoe, H.; Skibsted, J.; Jakobsen, H. J. Chem. Phys. Lett. 2005, 402, 233-238.
15. Hansen, M. R.; Madsen, G. K.; Jakobsen, H. J.; Skibsted, J. J. Phys. Chem. A 2005, 109, 1989-1997.
16. D'Espinose de Lacaillerie, J.-B.; Barberon, F.; Romanenko, K. V.; Lapina, O. B.; Le Pollès, L.; Gautier, R.; Gan, Z. J. Phys. Chem. B 2005, 109, 14033.
17. Body, M.; Silly, G.; Legein, C.; Buzaré, J.-Y.; Calvayrac, F.; Blaha, P. J. Solid State Chem. 2005, 178, 3637-3643.
18. Body, M.; Silly, G.; Legein, C.; Buzaré, J.-Y.; Calvayrac, F.; Blaha, P. Chem. Phys. Lett. 2006, 424, 321-326.
19. Brazdova, V.; Ganduglia-Pirovano, M. V.; Sauer, J. J. Phys. Chem. B 2005, 109, 394-400.
20. Hansen, M. R.; Madsen, G. K. H.; Jakobsen, H. J.; Skibsted, J J. Phys. Chem. B 2006, 110, 5975-5983.
21. Bureau, B.; Silly, G.; Emery, J.; Buzaré, J.-Y. Chem. Phys. 1999, 249, 89-104.
22. Body, M.; Silly, G.; Legein, C.; Buzaré, J.-Y. Inorg. Chem. 2004, 43, 2474-2485.
23. Courbion, G.; Ferey, G. J. Solid State Chem. 1988, 76, 426-431.
24. Le Bail, A.; Hemon-Ribaud, A.; Courbion, G. Eur. J. Solid State Inorg. Chem. 1998, 35, 265-272.
25. Hemon, A.; Courbion, G. J. Solid State Chem. 1990, 84, 153-164.
26. Frydman, L.; Hardwood, J. S. J. Am. Chem. Soc. 1995, 117, 5367-5368.
27. Medek, A.; Hardwood, J. S.; Frydman, L. J. Am. Chem. Soc. 1995, 117, 12779-12787.
28. Skibsted, J.; Nielsen, N. C.; Bildsoe, H. J.; Jakobsen, H. J. J. Magn. Reson. 1991, 95, 88-117.
29. Jäger, C., Blümich, B., Eds. Solid State NMR II; Springer-Verlag: Berlin, 1994; p 133.
30. Skibsted, J.; Nielsen, N. C.; Bildsoe, H.; Jakobsen, H. J. Chem. Phys. Lett. 1992, 188, 405-412.
31. Ding, S.; McDowell, C. A. Chem. Phys. Lett. 2001, 333, 413-418.
32. Scholz, G.; Stösser, R.; Klein, J.; Buzaré, J.-Y.; Silly, G.; Laligant, Y.; Ziemer, B. J. Phys.: Condens. Matter. 2002, 14, 2101-2117.
33. Amoureux, J. P.; Fernandez, C.; Steuernagel, S. J. Magn. Reson. 1996, 123, 116-118.
34. States, D.; Haberkorn, R.; Ruben, D. J. Magn. Reson. 1982, 48, 286-292.
35. Ernst, R.; Bodenhausen, G.; Wokaun, A. Principles of Nuclear Magnetic Resonance in One and Two Dimensions; Oxford University Press: New York, 1987.
36. Massiot, D.; Fayon, F.; Capron, M.; King, I.; Le Calvé, S.; Alonso, B.; Durand, J.-O.; Bujoli, B.; Gan, Z.; Hoatson, G. Magn. Reson. Chem. 2002, 40, 70-76.
37. Jacoboni, C.; Leblé, A.; Rousseau, J.-J. J. Solid State Chem. 1981, 36, 297-304.
38. Body, M.; Silly, G.; Legein, C.; Buzaré, J.-Y. J. Phys. Chem. B 2005, 109, 10270-10278.
39. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3968.
40. Shannon, R. D. Acta Crystallogr. 1976, A32, 751-767.
41. Pyykkö, P. Mol. Phys. 2001, 99, 1617-1629.
42. Deshpande, V. P. Acta Crystallogr. 1961, 14, 794-794.
43. Zhurova, E. A.; Maximov, B. A.; Simonov, V. I.; Sobolev, B. P. Kristallographiya 1996, 41, 438-443.
44. Daniel, P.; Bulou, A.; Rousseau, M.; Nouet, J.; Fourquet, J. L.; Leblanc, M.; Burriel, R. J. Phys.: Condens. Matter 1990, 2, 5663-5677.
45. Profeta, M.; Mauri, F.; Pickard, C. J. J. Am. Chem. Soc. 2003, 125, 541-548.
46. Gervais, C.; Profeta, M.; Babonneau, F.; Pickard, C. J.; Mauri, F. J. Phys. Chem. B 2004, 108, 13249-13253.