Local-electrostatics-induced Oxygen Octahedral Distortion in Perovskite Oxides and Insight into the Structure of Ruddlesden-Popper Phases

Overview

Journal Nat Commun

Specialty Biology

Date 2021 Sep 21

PMID 34545102

Citations 2

Authors

Youngjae Hong

Pilgyu Byeon

Jumi Bak

Yoon Heo

Hye-Sung Kim

Hyung Bin Bae

Sung-Yoon Chung

Affiliations

Soon will be listed here.

Abstract

As the physical properties of ABX perovskite-based oxides strongly depend on the geometry of oxygen octahedra containing transition-metal cations, precise identification of the distortion, tilt, and rotation of the octahedra is an essential step toward understanding the structure-property correlation. Here we discover an important electrostatic origin responsible for remarkable Jahn-Teller-type tetragonal distortion of oxygen octahedra during atomic-level direct observation of two-dimensional [AX] interleaved shear faults in five different perovskite-type materials, SrTiO, BaCeO, LaCoO, LaNiO, and CsPbBr. When the [AX] sublayer has a net charge, for example [LaO] in LaCoO and LaNiO, substantial tetragonal elongation of oxygen octahedra at the fault plane is observed and this screens the strong repulsion between the consecutive [LaO] layers. Moreover, our findings on the distortion induced by local charge are identified to be a general structural feature in lanthanide-based ABX-type Ruddlesden-Popper (RP) oxides with charged [LnO] (Ln = La, Pr, Nd, Eu, and Gd) sublayers, among more than 80 RP oxides and halides with high symmetry. The present study thus demonstrates that the local uneven electrostatics is a crucial factor significantly affecting the crystal structure of complex oxides.

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