Local Order Refinement in Liquid Lithium Niobate Using a Two Radiation Method (X-Rays and Neutrons)

Abstract

Abstract In the molten LiNbO3 , the local order of the first neighbouring atoms has been described using the total structure factors S(Q) (x) and S(Q)(n) and the total pair correlation functions G(r) (x) and G(r)(n) obtained by X-ray and neutron scattering, respectively. We have also compared the differences [RDF(r)(x) - RDF(r)(n)] of the radial distributions obtained from experiments and computed from the distances in the LiNbO3 crystal. With this refinement it was possible to extract the first pair distances r 1,Nb-o r1, Li-O an r1,O-O whit the high accuracy Δr/r ≈ 0.5%. These values are identical with those in the crystal. Fitting the RDF curves by Gaussian components centred around these distances, the first coordination numbers n 1,Nb-o n1, Li-O and n1,O-O , have been determined with an accuracy Δn/n ≈ 2%. Octahedrally coordinated niobium atoms are present in the melt in the studied range from 1623 K to 1490 K. From these results it is inferred that aggregates built from corner-sharing octahedra, tightened by lithium atoms, are present in the melt.