Effect of Pb 6s<sup>2</sup> lone pair on the potential flattening of fluoride-ion conduction in perovskite-type fluoride-Reference-Cited by-同舟云学术

Effect of Pb 6s² lone pair on the potential flattening of fluoride-ion conduction in perovskite-type fluoride

Published:2024 Issue:7 Volume:12 Page:3989-3996
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Matsui Naoki¹^ORCID,Murakami Miwa²^ORCID,Mori Kazuhiro³^ORCID,Saito Takashi³^ORCID,Shimizu Keisuke¹^ORCID,Suzuki Kota¹^ORCID,Kanno Ryoji¹

Affiliation:

1. Research Center for All-Solid-State Battery, Institute of Innovative Research, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, Yokohama 226-8502, Japan

2. Office of Society-Academia Collaboration for Innovation, Kyoto University, Gokasho, , Uji, Kyoto 611-0011, Japan

3. Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), 203-1 Shirakata, Tokai, Ibaraki 319-1106, Japan

Abstract

Cubic CsPb0.9K0.1F2.9 exhibits an exceptionally low activation energy of 7.9 kJ mol−1 for fluoride-ion conductivity. DFT analysis has revealed that the localised lone pair in the PbF5 polyhedron stabilises the saddle-point structure.

Funder

New Energy and Industrial Technology Development Organization

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/TA/D3TA06367D

Reference49 articles.

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