Gressel Danica G, Sanders Kyana M, Fredrickson Daniel C
Department of Chemistry, University of Wisconsin─Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States.
J Am Chem Soc. 2024 Sep 18;146(37):25439-25444. doi: 10.1021/jacs.4c09131. Epub 2024 Sep 9.
We present an iterative process for the discovery of modular intermetallic structures based on a recently developed interface nucleus approach. The process begins with the proposal of a suitable geometric motif that may serve as an interface nucleus. We then screen crystallographic databases for structures containing this motif as potential intergrowth partners. The extent to which pairs of these structures are likely to combine into more complicated assembles is then assessed with a new chemical pressure-based metric, interface nucleus complementarity (). Promising combinations of structures are translated into systems for synthesis, with new compounds providing either support for the importance of the original interface nucleus or new geometrical motifs for the next round of analysis. We demonstrate this process using a fragment derived from the σ-phase structure as a starting point, leading to the synthesis of PrMgZn and a new motif to seed the next cycle.
我们基于最近开发的界面核方法，提出了一种用于发现模块化金属间化合物结构的迭代过程。该过程始于提出一个合适的几何基序作为界面核。然后，我们在晶体学数据库中筛选包含此基序作为潜在共生伙伴的结构。接着，使用一种基于新的化学压力的指标——界面核互补性（），评估这些结构对组合成更复杂聚集体的可能性。有前景的结构组合被转化为合成体系，新化合物要么为原始界面核的重要性提供支持，要么为下一轮分析提供新的几何基序。我们以源自σ相结构的一个片段为起点演示了这个过程，最终合成了PrMgZn，并得到一个新的基序用于开启下一个循环。
