1. Rationalizing the alkali ions distribution along the honeycomb layered (Li,Na)2SnO3 pseudo solid solution
- Author
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Romain Berthelot, Carla Crobu, Eunice Mumba Mpanga, Bernard Fraisse, Marie-Liesse Doublet, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Université de Montpellier (UM), Réseau sur le stockage électrochimique de l'énergie (RS2E), Aix Marseille Université (AMU)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Nantes Université (Nantes Univ)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), and ANR-10-LABX-0076,STORE-EX,Laboratory of excellency for electrochemical energy storage(2010)
- Subjects
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,Solid solution ,Density functional theory calculations ,General Materials Science ,Honeycomb ordering ,[CHIM.INOR]Chemical Sciences/Inorganic chemistry ,Physical and Theoretical Chemistry ,Alkali transition metal layered oxide ,Condensed Matter Physics - Abstract
International audience; Alkali-rich layered oxides Li2SnO3 and Na2SnO3 are isostructural, but no alkali-mixed compositions have been reported so far. While the thermodynamic stability of such mixed compositions is predicted by DFT calculations mainly for the sodium-rich side, single-phase compounds Li2-xNaxSnO3 were successfully obtained in the whole composition range (0 ≤ x ≤ 2) by conventional solid-state synthesis thanks to a quenching procedure at the end of the heat treatment. From Li2SnO3 to Na2SnO2, the evolution of the cell parameters and the DFT calculations demonstrate that the lithium-to-sodium substitution occurs firstly inside the alkali layer up to Li0.5Na1.5SnO3 and then in the honeycomb layer.
- Published
- 2023
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