Electronic structure and atomic structure peculiarities of isomorphic modified zinc diphosphates

• Published in: Functional Materials
• Date: 2014
• Main Authors: Smolyak, S.S., Karbivskyy, V.L., Kasiyanenko, V.H.
• Format: Article
• Language: English
• Published: НТК «Інститут монокристалів» НАН України 2014
• Subjects: Modeling and simulation
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/120372
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Electronic structure and atomic structure peculiarities of isomorphic modified zinc diphosphates / S.S. Smolyak, V.L. Karbivskyy, V.H. Kasiyanenko // Functional Materials. — 2014. — Т. 21, № 1. — С. 80-85. — Бібліогр.: 13 назв. — англ.

Effects of partial substitution of Zn by Mn on the electronic and atomic structure of diphosphates Zn₂₋xMnxP₂O₇⋅5H₂O (x = 0.0, 0.7) have been studied out by X-ray photoelectron spectroscopy, IR spectroscopy, NMR and thermogravimetric analysis. Analysis of the infrared absorption spectra was carried out for functional groups of Zn₂P₂O₇⋅5H₂O and Zn₁.₃Mn₀.₇P₂O₇5H₂O compounds. Through correlation between the symmetric and asymmetric stretching vibrations of P-O-P bridge and P-O-P angle an increase of P-O-P bridge angle was established for Zn₁.₃Mn₀.₇P₂O₇5H₂O. Substitution of zinc by manganese has little impact on the overall balance of chemical bond in the compound, which is manifested in minor changes of the core electrons binding energies.