Hansen, Anna-Lena, Dankwort, Torben, Groß, Hendrik, Etter, Martin, König, Jan, Duppel, Viola, Kienle, Lorenz and Bensch, Wolfgang (2017) Structural properties of the thermoelectric material CuCrS2 and of deintercalated CuxCrS2 on different length scales: X-ray diffraction, pair distribution function and transmission electron microscopy studies. Journal of Materials Chemistry C, 5 (36). pp. 9331-9338. DOI 10.1039/C7TC02983G.

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Abstract

We report on the structural alterations of the thermoelectric material CuCrS2 introduced by the removal of 1/3 of the Cu+ ions which are located between CrS2 layers. X-ray diffraction (XRD) and pair distribution function (PDF) analyses revealed a newly formed Cu0.66CrS2 phase with monoclinic symmetry and a 3a superstructure. Simultaneously, a distortion of CrS6 octahedra is observed strongly indicating the oxidation of Cr3+ → Cr4+ leading to a Jahn–Teller distortion. The structural features extracted from XRD indicate a pronounced disorder in the cationic sub-lattice at moderate temperatures (400 K). Transmission electron microscopy (TEM) examination elucidates the formation of a second Cu0.66CrS2 phase without the superstructure, caused by incipient Cu+ mobility upon beam irradiation. The synergetic combination of high temperature XRD and TEM investigations unveiled the complete mechanism of the phase transition occurring at 503 K, where a transformation into the spinel CuCr2S4 and stoichiometric CuCrS2 occurs.

Document Type:	Article
Research affiliation:	Kiel University > Kiel Marine Science OceanRep > The Future Ocean - Cluster of Excellence Kiel University
Refereed:	Yes
Open Access Journal?:	No
Publisher:	Royal Society of Chemistry
Projects:	Future Ocean
Date Deposited:	16 Jan 2018 16:13
Last Modified:	25 Apr 2019 09:41
URI:	https://oceanrep.geomar.de/id/eprint/41523

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