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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 International Edition, 58, 149-153. doi:10.1002/anie.201809409.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0002-BDB5-D Version Permalink: http://hdl.handle.net/21.11116/0000-0002-E20A-4
Genre: Journal Article

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 Creators:
Freysoldt, Christoph1, Author
Merz, Patrick2, Author              
Schmidt, Marcus3, Author              
Mohitkar, Shrikant2, Author              
Felser, Claudia4, Author              
Neugebauer, Jörg1, Author
Jansen, Martin2, Author              
Affiliations:
1External Organizations, ou_persistent22              
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              

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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: 2019-01-082019-01-08
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: DOI: 10.1002/anie.201809409
 Degree: -

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Title: Angewandte Chemie International Edition
  Other : Angewandte Chemie, International Edition
  Other : Angew. Chem. Int. Ed.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 58 Sequence Number: - Start / End Page: 149 - 153 Identifier: ISSN: 1433-7851
CoNE: https://pure.mpg.de/cone/journals/resource/1433-7851