Low temperature powder diffraction and DFT solid state computational study of hydrogen bonding in NH4VO3

Crystal Research and Technology

Volumn 44, Issue 9, 2009, Pages 978-984

  Smrcok L' ^a   Bitschnau, B ^b   Filinchuk, Y ^c  

^a INSTITUTE OF CHEMISTRY   (Slovakia)

^b GRAZ UNIVERSITY OF TECHNOLOGY   (Austria)

^c EUROPEAN SYNCHROTRON RADIATION FACILITY   (France)

Author keywords

Ammonium metavanadate; DFT; Hydrogen bond; Low temperature diffraction

Indexed keywords

AMMONIUM IONS; AMMONIUM METAVANADATE; BOND ANGLE; COMPUTATIONAL STUDIES; DFT; GEOMETRY OPTIMIZATION; HYDROGEN BONDINGS; INFINITE CHAINS; LATTICE PARAMETERS; LOW TEMPERATURE DIFFRACTION; LOW TEMPERATURES; NO-CONTACT; POWDER DIFFRACTION; TOTAL ENERGY; WEAK HYDROGEN BOND;

AMMONIUM COMPOUNDS; BINDING SITES; CRYSTAL STRUCTURE; DIFFRACTION; HYDROGEN; IONS; POWDERS; PROBABILITY DENSITY FUNCTION;

HYDROGEN BONDS;

EID: 69549120281     PISSN: 02321300     EISSN: 15214079     Source Type: Journal    
DOI: 10.1002/crat.200900339     Document Type: Article

References (33)

1. P. C. H. Mitchell, S. F. Parker, A. J. Ramirez-Cuesta, and J. Tomkinson, Vibrational Spectroscopy with Neutrons (World Scientific Publishing Co. Pte. Ltd., Singapore, 2005).
2. D. Smith, Chem. Rev. 94, 1567 (1994).
3. F. C. Hawthorne and C. J. Calvo, J. Solid State Chem. 22, 157 (1977).
4. Y. S. Park and H. F. Shurvell, J. Raman Spectroscopy 20, 6753 (1989).
5. L. Smrěok, V. Jorík, E. Scholtzová, and V. Milata, Acta Cryst. B 63, 477 (2007).
6. V. Jorík, E. Scholtzová, and P. Segla, Z. Kristallogr. 223, 524 (2008).
7. L. Smrěok, M. Brunelli, M. Boěa, and M. Kucharík, J. Appl. Cryst. 41, 634 (2008).
8. P. S. Whitfield, Y. Le Page, A. Abouimrane, and I. J. Davidson, Powder Diffr. 23, 292 (2008).
9. J. Rodriguez-Carvajal, Physica B 192, 55 (1993).
10. A. P. Hammersley, S. O. Svensson, M. Hanfland, A. N. Fitch, and D. Häusermann, High Pressure Res. 14 235 (1996).
11. S. Vogel, L. Ehm, K. Knorr, and G. Braun, Adv. X-ray Analysis 45 31 (2002).
12. L. G. Dowell and A. P. Rinfret, Nature 188 1144 (1960).
13. G. Kresse and J. Hafner, Phys. Rev. B 48, 13115 (1993).
14. G. Kresse and J. Furthmuller, Comp. Mat. Sci. 6, 15 (1996).
15. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
16. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
17. P. E. Blochl, Phys. Rev. B 50, 17953 (1994).
18. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
19. G. Kresse and J. Hafner, J. Phys. Condens. Matter 6, 8245 (1994).
20. A. L. Spek, J. Appl. Cryst. 36, 7 (2003).
21. T. Reeswinkel, K. M. Sparta, and G. Roth, Acta Cryst. C 64, i38 (2008).
22. A. Mitiaev, A. Mironov, R. Shpanenko, and E. Antipov, Acta Cryst. C 60, i56 (2004).
23. C. S. Choi, H. J. Prask, and E. Prince, J. Chem. Phy. 61, 3523 (1974).
24. N. Peres, M. Souhassou, B. Wyncke, G. Gavoille, A. Cousson, and W. Paulus, J. Phys.: Condens. Matter. 9, 6555 (1997).
25. R. Tellgren and R. Liminga, Acta Cryst. B 30, 2497 (1974).
26. A. Lautie, F. Froment, and A. Novak, Spect. Lett. 9, 289 (1976).
27. S. Onodera and Y. Ikegami, Inorg. Chem. 19, 615 (1980).
28. M. Sladkovièova, PhD Thesis (Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, Slovak Republic, 2007).
29. L. Smrěok, M. Derzsi, A. H. Rammirez-Cuesta, D. Tunega, and M. Rusina, (in preparation 2009).
30. K. Brandenburg, Diamond. Version 3.1.e (Crystal Impact GbR, Bonn, Germany, 2007).
31. L. Smrěok, M. Sládkoviěová, V. Langer, C. C. Wilson, and M. Kooš, Acta Cryst. B 62, 912 (2006).
32. M. Sládkoviěová, P. Mach, L. Smrěok, and H. Rundlöf, Cent. Europ. J. Chem. 5, 55 (2007).
33. G. R. Desiraju and T. Steiner, The Weak Hydrogen Bond (Oxford Science Publications, Oxford, New York, 2006).