DOI: 10.5061/dryad.hmgqnk9tt
title: Data from: Insights into chemical and structural order at planar defects in Pb2(MgW)O6 using multislice electron ptychography

description: Switchable order parameters in ferroic materials are essential for
 functional electronic devices, yet disruptions of the ordering can take
 the form of planar boundaries or defects that exhibit distinct
 properties from the bulk, such as electrical (polar) or magnetic
 (spin) response. Characterizing the structure of these boundaries is
 challenging due to their confined size and three-dimensional nature. Here,
 a chemical anti-phase boundary in the highly ordered double perovskite
 Pb2MgWO6 is investigated using multislice electron ptychography.
 The boundary is revealed to be inclined along the electron beam direction
 with a finite width of chemical intermixing. Additionally, regions at and
 near the boundary exhibit antiferroelectric-like displacements,
 contrasting with the predominantly paraelectric matrix. Spatial statistics
 and density functional theory calculations further indicate that despite
 their higher energy, chemical anti-phase boundaries form due to kinetic
 constraints during growth, with extended antiferroelectric-like
 distortions induced by the chemically frustrated environment in the
 proximity of the boundary. The three-dimensional imaging provides critical
 insights into the interplay between local chemistry and the polar
 environment, elucidating the role of anti-phase boundaries and their
 associated confined structural distortions and offering new opportunities
 for engineering ferroic thin films.
description: Four-dimensional scanning transmission electron microscopy
 datasets are collected with EMPAD (.raw, .xml). Mutlislice electron
 ptychography reconstructions (.mat) are performed with the foldslice
 package (https://github.com/yijiang1/fold_slice)(opens in new window) that is built upon the Matlab code developed by the Science IT and the coherent X-ray scattering (CXS) groups at Paul Scherrer Institut, Switzerland: https://www.psi.ch/en/sls/csaxs/software(opens in new window). 
description: # Insights into Chemical and Structural Order at Planar Defects in
 Pb2(MgW)O6 Using Multislice Electron Ptychography
 [https://doi.org/10.5061/dryad.hmgqnk9tt](https://doi.org/10.5061/dryad.hmgqnk9tt) ## Description of the data and file structure Four-dimensional scanning transmission electron microscopy dataset and metadata collected with EMPAD (.raw, .xml). The `.raw` file contains a 4D-STEM dataset that can be viewed using tools such as the [4D-STEM Explorer app for macOS](https://apps.apple.com/us/app/4d-stem-explorer/id1332413091?mt=12), [empad2 package](https://github.com/sezelt/empad2), Fiji plugins, or custom Python scripts. The `.xml` file contains metadata for the collection of the `.raw` file and can be accessed with text edit tools. Multislice electron ptychography reconstruction outputs, including the probe, object, and engine parameters are included in the `.mat` file following the stand output format of [fold_slice]([https://github.com/yijiang1/fold_slice](https://github.com/yijiang1/fold_slice)). ### Files and variables #### File: Experiment.tar.gz **Description:** The .tar.gz archive contains the experiment 4D-STEM acquisition (.raw) and metadata file (.xml)  and the corresponding final reconstructed object, probes, and other outputs (.mat) used in the analysis in the manuscript.  ## Code/software Multislice electron ptychography is performed with a fork ([https://github.com/LeBeauGroup/fold_slice](https://github.com/LeBeauGroup/fold_slice)) of the foldslice package ([https://github.com/yijiang1/fold_slice](https://github.com/yijiang1/fold_slice)) that is built upon the Matlab code developed by the Science IT and the coherent X-ray scattering (CXS) groups at Paul Scherrer Institut, Switzerland: [https://www.psi.ch/en/sls/csaxs/software](https://www.psi.ch/en/sls/csaxs/software).  All data included in this dataset is either original or sourced from materials that are compatible with the CC0 license. No copyrighted or restricted third-party content is included.