Atomic distribution, electron transfer, and charge compensation in artificial iron-bearing colusites Cu26-xFexTa2-γSn6S32

Polevik, A.O.; Efimova, A.S.; Sobolev, A.V.; Soboleva, I.S.; Presniakov, I.A.; Verchenko, V.Y.; Lyssenko, K.A.; Teterin, Y.A.; Teterin, A.Y.; Maslakov, K.I.; Shevelkov, A.V.

Авторы: Polevik Alexey O., Efimova Anastasia S., Sobolev Alexey V., Soboleva Iana S., Presniakov Igor A., Verchenko Valeriy Yu, Lyssenko Konstantin A., Teterin Yurii A., Teterin Anton Yu, Maslakov Konstantin I., Shevelkov Andrei V.
Журнал: Journal of Alloys and Compounds
Том: 976
Год издания: 2024
Издательство: Elsevier BV
Местоположение издательства: Netherlands
Номер статьи: 173280
DOI: 10.1016/j.jallcom.2023.173280
Аннотация: The crystal and electronic structures of synthetic Cu26−xFexTa2Sn6S32 (0 ≤ x ≤ 4.0) colusites were studied by single-crystal X-ray diffraction, 57Fe and 119Sn Mössbauer spectroscopy, and X-ray photoelectron spectroscopy (XPS). It has been shown that iron-bearing colusites contain a maximum of 3.5 ÷ 4.0 iron atoms per formula unit, with iron substituting copper only on the Cu(1) site of the cubic lattice. Presence of localized mixed-valence states Fe3+/Fe2+ for colusites with x ≥ 2 has been confirmed by 57Fe Mössbauer spectroscopy at low temperatures (T < 40 K). Increasing temperature leads to the valence-averaged spectral component corresponding to the electron hopping Fe2+ + Cu2+ ↔ Fe3+ + Cu+. XPS data have shown that Ta5+, Sn4+ and S2- do not change their valence states in any samples, whereas Cu2+/Cu+ and Fe3+/Fe2+ ratios increase with increasing the iron content (x). The Cu 2p core XPS spectra analyzed by the charge transfer (CT) approach revealed mixing of the d9 (Cu2+) and d10L (Cu+) configurations. This was attributed to the 3d-Cu and 3d-Fe hybridization mediated by the S-3p orbitals, which can initiate the intersite electron hopping between iron and copper atoms. The mechanisms of charge compensation at different levels of heterovalent iron doping are discussed.
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Atomic distribution, electron transfer, and charge compensation in artificial iron-bearing colusites Cu26-xFexTa2-γSn6S32статья

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