Synthesis and structure determination of CaSi1/3B 2/3O8/3: A new calcium borosilicate

Inorganic Chemistry

Volumn 52, Issue 8, 2013, Pages 4250-4258

  Véron, Emmanuel ^a,b   Garaga, Mounesha N ^a,b   Pelloquin, Denis ^c   Cadars, Sylvian ^a,b   Suchomel, Matthew ^e   Suard, Emmanuelle ^d   Massiot, Dominique ^a,b   Montouillout, Valérie ^a,b   Matzen, Guy ^a,b   Allix, Mathieu ^a,b  

^a CNRS   (France)

^b UNIVERSITÉ D'ORLÉANS   (France)

^c LABORATOIRE CRISMAT   (France)

^d INSTITUT LAUE LANGEVIN   (France)

^e ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORON DERIVATIVE; CALCIUM; SILICATE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SYNTHESIS; X RAY CRYSTALLOGRAPHY;

BORON COMPOUNDS; CALCIUM; CRYSTALLOGRAPHY, X-RAY; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; SILICATES;

EID: 84876196209     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic302114t     Document Type: Article

References (40)

1. Varshneya, A. K. Fundamentals of Inorganic Glasses; Academic Press: New York, 1994.
2. Smedskjaer, M. M.; Mauro, J. C.; Youngman, R. E.; Hogue, C. L.; Potuzak, M.; Yue, Y. Z. Topological Principles of Borosilicate Glass Chemistry J. Phys. Chem. B 2011, 115 (44) 12930-12946
3. 3 ternary system ceramics J. Mater. Sci.-Mater. Electron. 2011, 22 (4) 389-393
4. 3 glass-ceramic at low temperature J. Alloys Compd. 2009, 484 (1-2) 2-5
5. 3 system J. Biomed. Mater. Res., Part A 2004, 68A (1) 79-89
6. Phillips, M. W.; Gibbs, G. V.; Ribbe, P. H. The crystal structure of danburite. A comparison with anorthite, albite, and reedmergnerite Am. Mineral. 1974, 59, 79-85
7. 4(OH), to boron-melilite Mineral. Mag. 1973, 39 (302) 158-175
8. 7: Structural evidence for the B/Si ordered distribution Am. Mineral. 2000, 85 (10) 1512-1515
9. 2 J. Mater. Sci. 1993, 28 (10) 2677-2686
10. 3 J. Ceram. Assoc., Jpn. 1970, 78 (898) 189-195
11. Bauer, H. Uber Diadochie zweischen Aluminium und Bor in Gehlenit Neues Jb. Miner. Monat. 1962, 127-140
12. 3 structures Br. Ceram. Trans. J. 1984, 83 (4) 92-98
13. Iuga, D.; Kentgens, A. P. M. Influencing the satellite transitions of half-integer quadrupolar nuclei for the enhancement of magic angle spinning spectra J. Magn. Reson. 2002, 158 (1-2) 65-72
14. Frydman, L.; Harwood, J. S. Isotropic spectra of half-integer quadrupolar spins from bidimensional Magic-Angle-Spinning NMR J. Am. Chem. Soc. 1995, 117 (19) 5367-5368
15. Amoureux, J. P.; Fernandez, C.; Steuernagel, S. Z filtering in MQMAS NMR J. Magn. Reson., Ser. A 1996, 123 (1) 116-118
16. Massiot, D.; Fayon, F.; Capron, M.; King, I.; Le Calve, S.; Alonso, B.; Durand, J. O.; Bujoli, B.; Gan, Z. H.; Hoatson, G. Modelling one- and two-dimensional solid-state NMR spectra Magn. Reson. Chem. 2002, 40 (1) 70-76
17. Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. First-principles simulation: ideas, illustrations and the CASTEP code J. Phys.: Condens. Matter 2002, 14 (11) 2717-2744
18. Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. J.; Refson, K.; Payne, M. C. First principles methods using CASTEP Z. Kristallogr. 2005, 220 (5-6) 567-570
19. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77 (18) 3865-3868
20. Vanderbilt, D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism Phys. Rev. B 1990, 41 (11) 7892-7895
21. Profeta, M.; Benoit, M.; Mauri, F.; Pickard, C. J. First-principles calculation of the O-17 NMR parameters in Ca oxide and Ca aluminosilicates: the partially covalent nature of the Ca-O bond, a challenge for density functional theory J. Am. Chem. Soc. 2004, 126 (39) 12628-12635
22. Sadoc, A.; Body, M.; Legein, C.; Biswal, M.; Fayon, F.; Rocquefelte, X.; Boucher, F. NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations Phys. Chem. Chem. Phys. 2011, 13 (41) 18539-18550
23. Pickard, C. J.; Mauri, F. All-electron magnetic response with pseudopotentials: NMR chemical shifts Phys. Rev. B 2001, 63 (24) 245101
24. Yates, J. R.; Pickard, C. J.; Mauri, F. Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials Phys. Rev. B 2007, 76 (2) 024401
25. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13 (12) 5188-5192
26. In Powder Diffraction File; Kabekkodu, S., Ed.; International Centre for Diffraction Data: Newtown Square, PA, USA, 2007.
27. 3 Russ. J. Gen. Chem. 2008, 78 (10) 1877-1881
28. 6 by X-ray-powder diffraction Mater. Res. Bull. 1988, 23 (3) 447-452
29. Palatinus, L.; Chapuis, G. SUPERFLIP-a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions J. Appl. Crystallogr. 2007, 40, 786-790
30. Petricek, V.; Dusek, M.; Palatinus, L. JANA2006. The crystallographic computing system., 2006.
31. Oszlanyi, G.; Suto, A. Ab initio structure solution by charge flipping Acta Crystallogr., Sect. A 2004, 60, 134-141
32. Liebau, F. Structural Chemistry of Silicates; Springer: Berlin, 1985.
33. 3 J. Appl. Crystallogr. 1987, 20, 79-83
34. Christ, C. L. Garrelsite and the datolite structure group Am. Mineral. 1959, 44 (1-2) 176-177
35. 8) Am. Mineral. 1992, 77 (1-2) 76-84
36. Smith, H. D.; Wiersema, R. J. Boron-11 nuclear magnetic-resonance study of polyborate ions in solution Inorg. Chem. 1972, 11 (5) 1152-1154
37. Turner, G. L.; Smith, K. A.; Kirkpatrick, R. J.; Oldfield, E. B-11 nuclear-magnetic-resonance spectroscopic study of borate and borosilicate minerals and a borosilicate glass J. Magn. Reson. 1986, 67 (3) 544-550
38. Kroeker, S.; Stebbins, J. F. Three-coordinated boron-11 chemical shifts in borates Inorg. Chem. 2001, 40 (24) 6239-6246
39. 5 Z. Anorg. Allg. Chem. 1979, 449 (Feb) 91-101
40. Kriz, H. M.; Bray, P. J. B-11 quadrupole interaction and nonbridging oxygens in crystalline borates J. Magn. Reson. 1971, 4 (1) 76-84