Computational study of four-fold coordinate boron in borates: Assignment of edge-shared structures

Physics and Chemistry of Glasses: European Journal of Glass Science and Technology Part B

Volumn 53, Issue 1, 2012, Pages 7-10

  Zwanziger, J W ^a  

^a DALHOUSIE UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ASSIGNMENT OF; ATOMS-IN-MOLECULES; COMPUTATIONAL STUDIES; FIRST-PRINCIPLES; HIGH PRESSURE; PROJECTOR-AUGMENTED WAVES; QUADRUPOLE COUPLING; SITE-SPECIFIC;

GLASS INDUSTRY;

BORON;

EID: 84859739230     PISSN: 00319090     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (20)

1. 4 tetrahedra synthesized under ambient pres-sure, Angew. Chem. Int. Ed., 2010, 49, 4967-70.
2. 4 tetrahedra, Eur. J. Inorg. Chem., 2011, 4147-4152.
3. Blöchl, P. E. Projector augmented-wave method, Phys. Rev. B, 1994, 50, 17953-17979.
4. Kresse, G. & Joubert, D. From ultrasof pseudopotentials to the projec-tor augmented-wave method, Phys. Rev. B, 1999, 59, 1758-1775.
5. Torrent, M., Jollet, F., Botin, F., Zárah, G. & Gonze, X. Implementation of the projector-augmented wave method in the abinit code: Applica-tion to the study of iron under pressure, Comp. Mater. Sci., 2008, 42, 337-351. (Pubitemid 351335267)
6. 2: Assignment of the zeolite ferrierite spec trum, J. Am. Chem. Soc., 2003, 125, 541-548. (Pubitemid 36077877)
7. Zwanziger, J. W. & Torrent, M. First principles calculation of electric feld gradients in metals, semiconductors, and insulators, Appl. Magn. Reson., 2008, 33, 477-456.
8. Bader, R. F. W. Atoms in Molecules: A Quantum Theory, Clarendon Press, Oxford, 1994.
9. Gonze, X., Amadon, B., Anglade, P-M., Beuken, J.-M., Botin, F., Boulanger, P, Bruneval, F., Caliste, D., Caracas, R., Cote, M., Deutsch, T., Genovese, L., Ghosez, P, Giantomassi, M., Goedecker, S., Hamann, D., Hermet, P, Jollet, F., Jomard, G., Leroux, S., Mancini, M., Mazevet, S., Oliveira, M. J. T., Onida, G., Pouillon, Y., Rangel, T., Rignanese, G.-M., Sangalli, D., Shaltaf, R., Torrent, M., Verstraete, M., Zerah, G. & Zwanziger, J. W. ABINIT: First-principles approach to material and nanosystem properties, Comput. Phys. Commun., 2009, 180, 2582-2615.
10. Holzwarth, N. A. W., Tacket, A. R. & Mathews, G. E. A projector augmented wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions, Comp. Phys. Commun., 2001, 135, 329-347. (Pubitemid 32331242)
11. Perdew, J. P, Burke, K. & Ernzerhof, M. Generalized gradient ap-proximation made simple, Phys. Rev. Let., 1996, 77, 3865-3868. (Pubitemid 126631804)
12. Pyykkö, P Year-2008 nuclear quadrupole moments, Mol. Phys., 2008, 106, 1965-1974.
13. Gurr, G. E., Montgomery P W., Knutson, C. D. & Gorres, B. T. The crystal structure of trigonal diboron trioxide, Acta Cryst., 1970, B26, 906-915.
14. Kroeker, S. & Stebbins, J. F. Three-coordinated boron-11 chemical shifs in borates, Inorg. Chem., 2001, 40, 6239-6246. (Pubitemid 33091549)
15. Natarajan-Iyer, M., Faggiani, R. & Brown, I. D. Dilithium tetraborate, Li2B4O7, Cryst. Struct. Comm., 1979, 8, 367-370.
16. Chen, B., Werner-Zwanziger, U., Nascimento, M. L. F., Ghussn, L., Zanoto, E. D. & Zwanziger, J. W. Structural similarity on multiple length scales and its relation to devitrifcation mechanism: A solid-state NMR study of alkali diborate glasses and crystals, J. Phys. Chem., 2009, c113, 20725-20732.
17. Bray P NMR and NQR studies of boron in vitreous and crystalline borates, Inorg. Chim. Acta, 1999, 289, 158-173.
18. 3)2, Acta Cryst., 1974, B30, 578-582.
19. 3, Acta Cryst., 1996, B52, 260-265. (Pubitemid 126418678)
20. 7, Solid State Sci., 2003, 5(2), 281-289.