Em. Ivanova et al., ANALYSIS OF INTRINSIC DEFECTS IN THE LITHIUM-NIOBATE STRUCTURE BY THENMR LI-7 METHOD, Crystallography reports, 43(2), 1998, pp. 303-306
The analysis of a defect structure based on two well known formulas of
the congruent composition of a LiNbO3 crystal has been performed. Fiv
e main variants of the defect structure are considered and used for ca
lculating the electric-field gradient at the Li-7 nuclei. Based on the
set of the electric-field gradient tensors, the nuclear-magnetic-reso
nance (NMR) spectra are simulated for the models and then compared wit
h the experimentally observed ones. It is found that the best agreemen
t of these data is observed for complex defects [of the type when Nb5 occupies a Li+ vacancy plus three Li+ vacancies (in the nearest envir
onment) plus one independent Li+ vacancy] with due regard for mobility
of the Li-7 nuclei within the octahedron LiO6 under the conditions of
3Li(2)O deficiency.