Journal ArticleDOI
A time‐of‐flight neutron diffraction study of anharmonic thermal vibrations in SrF2, at the spallation neutron source ISIS
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In this paper, at wavelengths in the range 0.3-6.2 A, the anharmonicity parameter /3F of the fluorine atoms was refined to 4.19 (30) x 10-19 J ~-3.Abstract:
Measurements have been made, at wavelengths in the range 0.3-6.2 A, of hhl reflections of SrF2 on the single-crystal diffractometer (SXD) at the ISIS Spallation Neutron Source. After application of a variable-wavelength extinction correction to the derived I F,,k,I values, a refinement of the anharmonicity parameter /3F of the fluorine atoms was carried out, yielding a value of-4.19 (30) x 10-19 J ~-3.read more
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NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
Aymeric Sadoc,Monique Body,Christophe Legein,Mamata Biswal,Franck Fayon,Xavier Rocquefelte,Florent Boucher +6 more
TL;DR: It is shown that consideration of the quadrupolar charge deformation is essential for the analysis of slightly distorted environments or highly irregular polyhedra.
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Water (H2O and D2O) dispersible NIR-to-NIR upconverting Yb3+/Tm3+ doped MF2 (M = Ca, Sr) colloids: Influence of the host crystal
Marco Pedroni,Fabio Piccinelli,Tiziana Passuello,Stefano Polizzi,Jumpei Ueda,Patricia Haro-González,L. Martínez Maestro,Daniel Jaque,J. García-Solé,Marco Bettinelli,Adolfo Speghini +10 more
TL;DR: In this article, the upconversion emissions at 800 nm (Tm3+ ions) among the CaF2, SrF2 and cubic phase NaYF4 nanoparticles were compared.
Journal ArticleDOI
Investigation of thermally induced Li+ ion disorder in Li2O using neutron diffraction
TL;DR: In this article, a model of the time-averaged disordered structure which best fits the data consists of interstitial lithium ions occupying mean positions very close to the midpoint between two nearest-neighbour Li+ ions.
Journal ArticleDOI
Interatomic potential models for natural apatite crystals: Incorporating strontium and the lanthanides
TL;DR: A comprehensive set of interatomic potential parameters for modeling natural apatite crystals is presented, building on those previously used in research on apatites with new potentials fitted empirically to crystal structures and their properties using the GULP program.
Journal ArticleDOI
Cluster Models and ab Initio Calculations of 19F NMR Isotropic Chemical Shifts for Inorganic Fluorides
TL;DR: (19)F NMR isotropic chemical shift (delta(iso)) calculations are performed in crystallized compounds using the GIAO method with the B3LYP hybrid functional at DFT level, and it is suggested that this result may be related to the poor quality of the barium basis sets for which no polarization functions are available for the moment.