Mechanochemical synthesis and ion transport properties of Na3OX (X = Cl, Br, I and BH4) antiperovskite solid electrolytes

被引:66
作者
Ahiavi, Ernest [1 ,2 ,3 ]
Dawson, James A. [4 ,5 ]
Kudu, Ulas [1 ]
Courty, Matthieu [1 ]
Islam, M. Saiful [5 ,6 ]
Clemens, Oliver [2 ]
Masquelier, Christian [1 ,3 ,6 ]
Famprikis, Theodosios [1 ,3 ,5 ,6 ]
机构
[1] Univ Picardie Jules Verne, Lab Reactivite & Chim Solides LRCS, CNRS, UMR 7314, Amiens, France
[2] Tech Univ Darmstadt, Dept Mat & Earth Sci, Mat Design Durch Synth Grp, Alarich Weiss Str 2, D-64287 Darmstadt, Germany
[3] CNRS FR 3459, Reseau Stockage Electrochim Energie RS2E, Amiens, France
[4] Newcastle Univ, Chem Sch Nat & Environm Sci, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England
[5] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England
[6] ALISTORE European Res Inst CNRS FR 3104, Amiens, France
基金
英国工程与自然科学研究理事会;
关键词
Synthesis; Ball-milling; Antiperovskite; Borohydride; Ionic conductivity; Molecular dynamics; ANTI-PEROVSKITE; LITHIUM-ION; SUPERIONIC CONDUCTIVITY; THERMOCHEMICAL RADII; LI6PS5X X; ANION; MECHANISMS; DYNAMICS; HYDROBORATE; BATTERIES;
D O I
10.1016/j.jpowsour.2020.228489
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The push towards the development of next-generation solid-state batteries has motivated the search for novel solid electrolyte materials. Sodium antiperovskites represent a structural family of ion conductors that has emerged as a result, with expected advantages in terms of composition tuning, electrochemical stability, mechanical softness and high ionic conductivity. Here, we report the mechanochemical synthesis of several materials in this structural family, including novel mixed-halide compositions such as Na3OCl0.5(BH4)(0.5), Na3OBr0.5(BH4)(0.5)Na3OI0.5(BH4)(0.5) and Na3OCl0.33Br0.33(BH4)(0.33). We rationalize the effect of halide substitution on the structure and ion transport properties of these materials through diffraction, impedance spectroscopy and molecular dynamics. We conclude with a discussion on Na3OBH4, which has recently been reported to be a fast ion conductor, owing to the rotational disorder of the complex superhalide anion BH4-. We are unable to reproduce the reported high ionic conductivity of Na3OBH4 neither by experiment nor ab initio simulation.
引用
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页数:9
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