Structure Solution of NaYO2 Compound Prepared by Soft Chemistry from X-Ray Diffraction Powder Data

In this work we reveal the structure of a NaYO2 compound solved from the X-ray diffraction powder pattern using the “ab-initio” structure solution approach. The compound turned out to be of trigonal structure, S. G. R-3m isomorphous with a-NaFeO2 layered compound. The lattice parameters are a = 3.404 and c = 16.602 Å, respectively, the atoms being located in Wickoff sites (cba) for O, Na and Y, respectively, leading to a calculated density of 4.31 g/cm3. The ordering of sodium and yttrium atoms into alternate (111) planes of the cubic close-packed oxygen lattice of NaYO2 is very regular. The octahedra are slightly distorted, the positive deviation of the Oz parameter from 0.25 elongates the NaO6 octahedra while compressing the YO6 octahedra. Actually the Na-O and Y-O bond distances are 2.58 (1) and 2.25 (1) Å, respectively, as it is expected from their ionic radii values reported (1.16 vs 1.04 radii for both ion-species octahedral coordination). Finally, the Na-Y, Y-Y, and Na-Na next neighbor distances are close to 3.40 Å.