A New Perspective and Design Principle for Halide Perovskites: Ionic Octahedron Network (ION)

Jianbo Jin; Maria C Folgueras; Mengyu Gao; Sunmoon Yu; Sheena Louisia; Ye Zhang; Li Na Quan; Chubai Chen; Rui Zhang; Fabian Seeler; Kerstin Schierle-Arndt; Peidong Yang

doi:10.1021/acs.nanolett.1c01897

A New Perspective and Design Principle for Halide Perovskites: Ionic Octahedron Network (ION)

Nano Lett. 2021 Jun 23;21(12):5415-5421. doi: 10.1021/acs.nanolett.1c01897. Epub 2021 Jun 13.

Authors

Jianbo Jin^{1

2}, Maria C Folgueras^{2

3}, Mengyu Gao^{3

4}, Sunmoon Yu³, Sheena Louisia¹, Ye Zhang^{1

4}, Li Na Quan⁴, Chubai Chen¹, Rui Zhang², Fabian Seeler⁵, Kerstin Schierle-Arndt^{2

5}, Peidong Yang^{1

2

3

4

6}

Affiliations

¹ Department of Chemistry, University of California, Berkeley, California 94720, United States.
² California Research Alliance (CARA), BASF Corporation, Berkeley, California 94720, United States.
³ Department of Materials Science and Engineering, University of California, Berkeley, California 94720, United States.
⁴ Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
⁵ BASF SE, Ludwigshafen am Rhein 67056, Germany.
⁶ Kavli Energy NanoScience Institute, Berkeley, California 94720, United States.

PMID: 34120442
DOI: 10.1021/acs.nanolett.1c01897

Abstract

The metal halide ionic octahedron, [MX₆] (M = metal cation, X = halide anion), is considered to be the fundamental building block and functional unit of metal halide perovskites. By representing the metal halide ionic octahedron in halide perovskites as a super ion/atom, the halide perovskite can be described as an extended ionic octahedron network (ION) charge balanced by selected cations. This new perspective of halide perovskites based on ION enables the prediction of different packing and connectivity of the metal halide octahedra based on different solid-state lattices. In this work, a new halide perovskite Cs₈Au_3.5In_1.5Cl₂₃ was discovered on the basis of a BaTiO₃-lattice ION {[InCl₆][AuCl₅][Au/InCl₄]₃}^8-, which is assembled from three different ionic octahedra [InCl₆], [AuCl₆], and [Au/InCl₆] and balanced by positively charged Cs cations. The success of this ION design concept in the discovery of Cs₈Au_3.5In_1.5Cl₂₃ opens up a new venue for the rational design of new halide perovskite materials.

Keywords: halide perovskites; ionic octahedron network (ION); octahedral building block.