Title: Structure Solution of NaYO2 Compound Prepared by Soft Chemistry from X-Ray Diffraction Powder Data
Authors: STAGI LuigiRICCI CarloCHIRIU DanieleNAPOLITANO EMILIOENZO Stefano
Citation: CHEMICAL ENGINEERING TRANSACTIONS vol. 41 p. 409-414
Publisher: ITALIAN ASSOCIATION OF CHEMICAL ENGINEERING - AIDIC
Publication Year: 2014
JRC N°: JRC93080
ISSN: 1974-9791
URI: http://www.aidic.it/cet/14/41/069.pdf
http://publications.jrc.ec.europa.eu/repository/handle/JRC93080
DOI: 10.3303/CET1441069
Type: Articles in periodicals and books
Abstract: 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 α-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.
JRC Directorate:Energy, Transport and Climate

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