4.8 Article

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

Journal

NANO LETTERS
Volume 21, Issue 12, Pages 5415-5421

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.1c01897

Keywords

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

Funding

  1. BASF CARA program [87456997]
  2. SLAC National Accelerator Laboratory [DE-AC02-76SF00515]
  3. Brookhaven National Laboratory (BNL) [DE-SC0012704]
  4. National Science Foundation [ECCS-2026822]
  5. Suzhou Industrial Park
  6. Samsung Scholarship

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The metal halide ionic octahedron is considered the fundamental building block of metal halide perovskites, and a new perspective based on ionic octahedron network enables the prediction of different packing and connectivity of metal halide octahedra in different solid-state lattices. The successful discovery of Cs8Au3.5In1.5Cl23 based on this concept opens up a new avenue for the rational design of new halide perovskite materials.
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 Cs8Au3.6In1.5Cl23 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 Cs8Au3.5In1.5Cl23 opens up a new venue for the rational design of new halide perovskite materials.

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