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  Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons

Freysoldt, C., Merz, P., Schmidt, M., Mohitkar, S., Felser, C., Neugebauer, J., et al. (2019). Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie, 58(1), 149-153. doi:10.1002/anie.201809409.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0002-C3BC-E Version Permalink: http://hdl.handle.net/21.11116/0000-0003-2D81-9
Genre: Journal Article

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 Creators:
Freysoldt, Christoph1, Author              
Merz, Patrick2, Author              
Schmidt, Marcus3, Author              
Mohitkar, Shrikant2, Author              
Felser, Claudia4, Author              
Neugebauer, Jörg5, Author              
Jansen, Martin2, Author              
Affiliations:
1Defect Chemistry and Spectroscopy, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863342              
2Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              
3Marcus Schmidt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863415              
4Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863429              
5Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Free keywords: Dichtefunktionalrechnungen, Entropie, Gemischtvalente Verbindungen, Festkörperreaktionen
 Abstract: Abstract Synthesis of elusive K4O6 has disclosed implications of crucial relevance for new solid materials discovery. K4O6 forms in equilibrium from K2O2 and KO2, in an all-solid state, endothermic reaction at elevated temperature, undergoing back reaction upon cooling to ambient conditions. This tells that the compound is stabilized by entropy alone. Analyzing possible entropic contributions reveals that the configurational entropy of ?localized? electrons, i.e., of polaronic quasi-particles, provides the essential contribution to the stabilization. We corroborate this assumption by measuring the relevant heats of transformation and tracking the origin of entropy of formation computationally. These findings challenge current experimental and computational approaches towards exploring chemical systems for new materials by searching the potential energy landscape: one would fail in detecting candidates that are crucially stabilized by the configurational entropy of localized polarons.

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Language(s): eng - English
 Dates: 2018-10-072019-01-02
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1002/anie.201809409
 Degree: -

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Title: Angewandte Chemie
  Abbreviation : Angew. Chem.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 58 (1) Sequence Number: - Start / End Page: 149 - 153 Identifier: ISSN: 0044-8249
CoNE: https://pure.mpg.de/cone/journals/resource/954926979058_1