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解读CaSi的多态性：热与成分的影响

Deciphering the Polymorphism of CaSi: The Influence of Heat and Composition.

作者信息

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

机构信息

Max-Planck-Institute for Chemical Physics for Solids, 01187 Dresden, Germany.

出版信息

Inorg Chem. 2024 Jun 10;63(23):10557-10567. doi: 10.1021/acs.inorgchem.4c00902. Epub 2024 May 24.

DOI:10.1021/acs.inorgchem.4c00902
PMID:38787802
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11167640/
Abstract

The Zintl phase CaSi 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-CaSi (space group 3̅) was derived from HRTEM images, and the atomic positions were optimized by using the FPLO code ( = 3.868 Å, = 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-CaSi is thermodynamically stable at ambient conditions, nanosized impurities of silicon stabilize 3R-CaSi as a bulk phase.

摘要

津特耳相CaSi是一种层状化合物，具有被称为1P、3R和6R的堆垛变体。我们通过对熔体快速冷却形成的21R多型体扩展了该系列。21R-CaSi（空间群3̅）的晶体结构由高分辨透射电子显微镜（HRTEM）图像推导得出，并且使用FPLO代码（ = 3.868 Å， = 107.276 Å）对原子位置进行了优化。我们通过粉末X射线衍射（PXRD）、透射电子显微镜（TEM）、扫描电子显微镜（SEM）、电子背散射衍射（EBSD）和热分析来探索多型体转变。虽然6R-CaSi在环境条件下是热力学稳定的，但硅的纳米级杂质使3R-CaSi作为体相稳定。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fecd/11167640/c226b5d3c20d/ic4c00902_0013.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fecd/11167640/105f7d1d057d/ic4c00902_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fecd/11167640/bcd2223dcde2/ic4c00902_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fecd/11167640/a1bfd68cf62b/ic4c00902_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fecd/11167640/9a0d9eb8d415/ic4c00902_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fecd/11167640/7644d4c8fc7a/ic4c00902_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fecd/11167640/1f0731532b3a/ic4c00902_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fecd/11167640/b96c280e46c5/ic4c00902_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fecd/11167640/e86b64862eb6/ic4c00902_0010.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/fecd/11167640/c226b5d3c20d/ic4c00902_0013.jpg

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