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Geometric Analysis and Formability of the Cubic A2BX6 Vacancy-Ordered Double Perovskite Structure

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    Geometric Analysis and Formability of the Cubic A2BX6 Vacancy-Ordered Double Perovskite Structure
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    • Warda Rahim
      Warda Rahim
      Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
      Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, United Kingdom
      More by Warda Rahim
    • Anjie Cheng
      Anjie Cheng
      Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
      More by Anjie Cheng
    • Chenyang Lyu
      Chenyang Lyu
      Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
      More by Chenyang Lyu
    • Tianyi Shi
      Tianyi Shi
      Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
      More by Tianyi Shi
    • Ziheng Wang
      Ziheng Wang
      Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
      More by Ziheng Wang
    • David O. Scanlon
      David O. Scanlon
      Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
      Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, United Kingdom
      Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, United Kingdom
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      Orcidhttp://orcid.org/0000-0001-9174-8601
    • Robert G. Palgrave*
      Robert G. Palgrave
      Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom
      *Email: [email protected]
      More by Robert G. Palgrave
      Orcidhttp://orcid.org/0000-0003-4522-2486
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    Chemistry of Materials

    Cite this: Chem. Mater. 2020, 32, 22, 9573–9583
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    https://doi.org/10.1021/acs.chemmater.0c02806
    Published November 4, 2020
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    Abstract

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    A geometric analysis of the cubic A2BX6 structure commonly formed by metal halides is presented. Using the “hard-sphere” approximation, where the ions are represented by spheres of a fixed radius, we derive four limiting models that each constrain the distances between constituent ions in different ways. We compare the lattice parameters predicted by these four models with experimental data from the Inorganic Crystal Structure Database (ICSD). For the fluorides, the maintenance of the AX bond length at the sum of the A and X radii gives the best approximation of the lattice parameter, leading to structures with widely separated BX6 octahedra. For the heavier halides, a balance between forming an A-site cavity of the correct size and maintaining suitable anion–anion distances determines the lattice parameter. It is found that in many A2BX6 compounds of heavier halides, the neighboring octahedra show very significant anion–anion overlap. We use these models to predict a compound with A-site rattling and use density functional theory (DFT) to confirm this prediction. Finally, we use the geometric models to derive formability criteria for vacancy-ordered double perovskites.

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    • Full computational methodology, tables of compounds in the data sets from the ICSD, full derivations of lattice parameters for model 1, and further examples of formability criteria (PDF)

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    Cite this: Chem. Mater. 2020, 32, 22, 9573–9583
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.chemmater.0c02806
    Published November 4, 2020
    Copyright © 2020 American Chemical Society
    Request reuse permissions

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