Structural Investigation of α- and β-Sodium Hexafluoroarsenate, NaAsF6, by Variable Temperature X-ray Powder Diffraction and Multinuclear Solid-State NMR, and DFT Calculations
作者： Mamata Biswal , Monique Body , Christophe Legein , Gwenaël Corbel , Aymeric Sadoc
DOI: 10.1021/JP3040727
关键词:
摘要: We report the phase transition between α- and β-phases of NaAsF6 monitored by DTA, variable temperature 19F solid-state NMR controlled X-ray powder diffraction (XRPD) as well their crystalline structures determined from XRPD data. The structural type β-NaAsF6 has been thanks to 75As experiments. 19F, 23Na, parameters, including 19F–75As 1J coupling, have measured for both phases. investigations are in full agreement with a qualitative point view. Chemical shielding tensors calculated gauge projector augmented wave approach. electric field gradient 23Na α-NaAsF6 all-electrons method augmented-wave Two difficulties were encountered: libration rigid regular AsF6– anions β-phase, highlighted atomic anisotropic displa...
acs.org
sci-hub.se 参考文章(69)
Siân A. Joyce, Jonathan R. Yates, Chris J. Pickard, Steven P. Brown, Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state. Journal of the American Chemical Society. ,vol. 130, pp. 12663- 12670 ,(2008) , 10.1021/JA800419M
C. Martineau, M. Body, C. Legein, G. Silly, J.-Y. Buzaré, F. Fayon, Multinuclear high-resolution NMR study of compounds from the ternary system NaF-CaF2-AlF3: from determination to modeling of NMR parameters. Inorganic Chemistry. ,vol. 45, pp. 10215- 10223 ,(2006) , 10.1021/IC061348J
M. Body, C. Legein, J.-Y. Buzaré, G. Silly, P. Blaha, C. Martineau, F. Calvayrac, Advances in Structural Analysis of Fluoroaluminates Using DFT Calculations of27Al Electric Field Gradients The Journal of Physical Chemistry A. ,vol. 111, pp. 11873- 11884 ,(2007) , 10.1021/JP0740696
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Evgeny Goreshnik, Zoran Mazej, Single crystal structures of InPF6, InAsF6, TlPF6 and TlAsF6 Solid State Sciences. ,vol. 10, pp. 303- 306 ,(2008) , 10.1016/J.SOLIDSTATESCIENCES.2007.09.026
ANTHONY BIELECKI, DOUGLAS P. BURUM, Temperature Dependence of 207 Pb MAS Spectra of Solid Lead Nitrate. An Accurate, Sensitive Thermometer for Variable-Temperature MAS Journal of Magnetic Resonance, Series A. ,vol. 116, pp. 215- 220 ,(1995) , 10.1006/JMRA.1995.0010
J Peterková, M Dusek, V Petricek, J Loub, None, Structures of Fluoroarsenates KAsF6n(OH)n, n = 0, 1, 2: Application of the Heavy-Atom Method for Modulated Structures Acta Crystallographica Section B-structural Science. ,vol. 54, pp. 809- 818 ,(1998) , 10.1107/S0108768198006351
Charlotte Martineau, Franck Fayon, Matthew R. Suchomel, Mathieu Allix, Dominique Massiot, Francis Taulelle, Structure Resolution of Ba5Al3F19 and Investigation of Fluorine Ion Dynamics by Synchrotron Powder Diffraction, Variable-Temperature Solid-State NMR, and Quantum Computations Inorganic Chemistry. ,vol. 50, pp. 2644- 2653 ,(2011) , 10.1021/IC102534D
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Gwenaël Corbel, Samih Mestiri, Philippe Lacorre, Physicochemical compatibility of CGO fluorite, LSM and LSCF perovskite electrode materials with La2Mo2O9 fast oxide-ion conductor Solid State Sciences. ,vol. 7, pp. 1216- 1224 ,(2005) , 10.1016/J.SOLIDSTATESCIENCES.2005.05.007