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

Feng, Xian-Juan; Carrillo-Cabrera, Wilder; Ormeci, Alim; Krnel, Mitja; Burkhardt, Ulrich; Böhme, Bodo; Grin, Yuri; Baitinger, Michael

doi:10.1021/acs.inorgchem.4c00902

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

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

/persons/resource/persons126563

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

/persons/resource/persons126787

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

/persons/resource/persons265604

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

/persons/resource/persons126556

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

/persons/resource/persons126538

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

/persons/resource/persons126626

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

/persons/resource/persons126529

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

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引用

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

引用: https://hdl.handle.net/21.11116/0000-000F-6A67-7

要旨

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.