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Deciphering the Polymorphism of CaSiy2: The Influence of Heat and Composition

MPG-Autoren
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Feng,  Xian-Juan
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Carrillo-Cabrera,  Wilder
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Ormeci,  Alim
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Krnel,  Mitja
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Burkhardt,  Ulrich
Ulrich Burkhardt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Böhme,  Bodo
Bodo Böhme, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin,  Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Baitinger,  Michael
Michael Baitinger, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Zitation

Feng, X.-J., Carrillo-Cabrera, W., Ormeci, A., Krnel, M., Burkhardt, U., Böhme, B., et al. (2024). Deciphering the Polymorphism of CaSiy2: The Influence of Heat and Composition. Inorganic Chemistry, 63, 10557-10567. doi:10.1021/acs.inorgchem.4c00902.


Zitierlink: https://hdl.handle.net/21.11116/0000-000F-6A67-7
Zusammenfassung
The Zintl phase CaSi2 is a layered compound with stacking variants known as 1P, 3R, and 6R. We extend the series by the 21R polytype formed by rapid cooling of the melt. The crystal structure of 21R-CaSi2 (space group R3̅m) was derived from HRTEM images, and the atomic positions were optimized by using the FPLO code (a = 3.868 Å, c = 107.276 Å). We explore polytype transformations by powder X-ray diffraction (PXRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), electron backscattering diffraction (EBSD), and thermal analysis. While 6R-CaSi2 is thermodynamically stable at ambient conditions, nanosized impurities of silicon stabilize 3R-CaSi2 as a bulk phase. © 2024 The Authors. Published by American Chemical Society.