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  Crystal structure, phase transition and properties of indium(iii) sulfide

Wyżga, P., Carrillo-Cabrera, W., Akselrud, L., Veremchuk, I., Wagler, J., Hennig, C., et al. (2020). Crystal structure, phase transition and properties of indium(iii) sulfide. Dalton Transactions, 49, 15903-15913. doi:10.1039/d0dt03302b.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0007-7F1D-C Version Permalink: http://hdl.handle.net/21.11116/0000-0007-7F1F-A
Genre: Journal Article

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 Creators:
Wyżga, Paweł1, Author              
Carrillo-Cabrera, Wilder1, Author              
Akselrud, Lev1, Author              
Veremchuk, Igor2, Author              
Wagler, Jörg3, Author
Hennig, Christoph3, Author
Tsirlin, Alexander A.3, Author
Leithe-Jasper, Andreas4, Author              
Kroke, Edwin3, Author
Gumeniuk, Roman3, Author
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2Igor Veremchuk, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863411              
3External Organizations, ou_persistent22              
4Andreas Leithe-Jasper, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863406              

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 Abstract: Poly-and single-crystalline samples of In0.67□0.33In2S4 thiospinel were obtained by various powder metallurgical and chemical vapor transport methods, respectively. All synthesized samples contained β-In0.67□0.33In2S4 modification only, independent of the synthesis procedure. High-resolution powder X-ray diffraction (PXRD) experiments at 80 K enabled the observation of split tetragonal reflections (completely overlapped at room temperature), which prove the correctness of the crystal structure model accepted for the β-polymorph. Combining single-crystal XRD, transmission electron microscopy and selected-area electron diffraction studies, the presence of three twin domains in the as-grown crystals was confirmed. A high temperature PXRD study revealed both abrupt (in full widths at half maxima of main reflections and in unit-cell volume) and gradual (in intensity of satellites and c/a ratio) changes in the vicinity of the α-β phase transition. These observations, together with a clear endothermic peak in the heat capacity, the magnitude of enthalpy/entropy change and the temperature dependence of electrical resistivity (associated with hysteresis), hinted towards the 1st order type of transition. Three scenarios, based on Rietveld refinement analysis, were considered for the description of the crystal structure evolution from β-to α-modification, including the (3+3)D-modulated cubic structure at 693 K as an intermediate state during the β-α transformation. The Seebeck coefficient, electrical resistivity and thermal conductivity were not only influenced by phase transition, but also by annealing conditions (S-poor or S-rich atmosphere). Density functional theory calculations predicted semiconducting behavior of In0.67□0.33In2S4, as well as instability of the fictitious InIn2S4 thiospinel. This journal is © The Royal Society of Chemistry.

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Language(s): eng - English
 Dates: 2020-10-122020-10-12
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1039/d0dt03302b
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Title: Dalton Transactions
  Abbreviation : Dalton Trans.
Source Genre: Journal
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Publ. Info: Cambridge, UK : Royal Society of Chemistry
Pages: - Volume / Issue: 49 Sequence Number: - Start / End Page: 15903 - 15913 Identifier: ISSN: 1477-9226
CoNE: https://pure.mpg.de/cone/journals/resource/954925269323