Journal Article

FZJ-2020-04879

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Polyanionic Lattice Modifications Leading to High‐Entropy Sodium Ion Conductors: Mathematical Solution of Accessible Compositions

Tietz, F. (Corresponding author)FZJ* ; Fronia, C.

2020
Wiley-VCH Verl. Weinheim

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Please use a persistent id in citations: http://hdl.handle.net/2128/26362  doi:10.1002/cphc.202000566

Abstract: Sodium zirconium double phosphate NaZr2(PO4)3 can be used as a starting point for investigations of high‐entropy materials. Apart from the frequently used approach of partial substitution with four or more different transition metal cations, this class of materials also allows multiple substitutions of the phosphate groups. Herein modifications of the polyanionic lattice are considered and high‐entropy compositions are numerically determined with up to eight elements on the central tetrahedral lattice site of the so‐called NaSICON structure. For this study, the chemical formula was fixed as Na3Zr2(EO4)3 with E=B, Al, Si, P, As, Sb, S, Se and Te. The number of compositions increases exponentially with the increasing number of elements involved and with decreasing equal step size for each element. The maximum number of 237258 compositions is found for Na3Zr2([B,Al,Si,P,As,Sb,S,Se]O4)3 with a step size of 0.1 mol/formula unit. Of this compositional landscape, 143744 compositions fulfil the definitions of high‐entropy materials. The highest entropy factor of ΔSconfig/R=‐2.0405 is attributed to the compositions Na3Zr2(B0.5Al0.6Si0.4P0.3As0.3Sb0.3S0.3Se0.3)O12 and Na3Zr2(B0.6Al0.5Si0.4P0.3As0.3Sb0.3S0.3Se0.3)O12.

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Contributing Institute(s):

1. Werkstoffsynthese und Herstellungsverfahren (IEK-1)
2. Helmholtz-Institut Münster Ionenleiter für Energiespeicher (IEK-12)

Research Program(s):

1. 131 - Electrochemical Storage (POF3-131) (POF3-131)

Appears in the scientific report 2020

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Essential Science Indicators ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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