Machine Learning Guided Assembly of a Nested Gd <sub>20</sub> @Gd <sub>32</sub> @Ni <sub>36</sub> Cluster via Urea Controlled Carbonate Release
Abstract
Abstract Lanthanide‐based polyhedral clusters are of great interest due to their unique geometries and functional properties, but their controlled synthesis remains a major challenge. Here, we report a nested three‐shell cluster, [Gd 52 Ni 36 (MeIDA) 36 (OH) 114 (CO 3 ) 12 (H 2 O) 48 ]·(ClO 4 ) 18 ·(H 2 O) 21 ( Gd 52 Ni 36 , H 2 MeIDA = N ‐Methyliminodiacetic acid), achieved by using urea as a slow‐release carbonate source to direct the formation of a dodecahedral inner shell. Single‐crystal X‐ray diffraction reveals a unique Gd 20 @Gd 32 @Ni 36 arrangement, with the innermost Gd 20 forming a Platonic dodecahedron templated by carbonate. A machine learning–guided, high‐throughput synthesis platform enabled the exploration of 780 reaction conditions, uncovering key parameters and phase boundaries governing cluster formation. This work demonstrates data‐driven strategies can accelerate the discovery of complex lanthanide architectures.
Article Details
Authors (12)
Ming‐Qiang Qi
Department of Chemistry College of Chemistry and Chemical Engineering and State Key Laboratory of Physical Chemistry of Solid Surfaces Xiamen University Xiamen China
Rui‐Le Yang
Collaborative Innovation Center of Chemistry for Energy Materials State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry College of Chemistry and Chemical Engineering Xiamen University Xiamen 361005 China
Jing‐Zhou Wu
Collaborative Innovation Center of Chemistry for Energy Materials State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry College of Chemistry and Chemical Engineering Xiamen University Xiamen 361005 China
Jia‐Nan Chen
Collaborative Innovation Center of Chemistry for Energy Materials State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry College of Chemistry and Chemical Engineering Xiamen University Xiamen 361005 China
Yue‐Bo Qi
Collaborative Innovation Center of Chemistry for Energy Materials State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry College of Chemistry and Chemical Engineering Xiamen University Xiamen 361005 China
Xin‐Ya Diao
Collaborative Innovation Center of Chemistry for Energy Materials State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry College of Chemistry and Chemical Engineering Xiamen University Xiamen 361005 China
Ming‐Hao Du
Collaborative Innovation Center of Chemistry for Energy Materials State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry College of Chemistry and Chemical Engineering Xiamen University Xiamen 361005 China
Yibin Jiang
iChem, State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering
Cheng Wang
La‐Sheng Long
State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry College of Chemistry and Chemical Engineering Xiamen University Xiamen China
Lan‐Sun Zheng
State Key Laboratory of Physical Chemistry of Solid Surfaces and Department of Chemistry College of Chemistry and Chemical Engineering Xiamen University Xiamen China
Xiang‐Jian Kong
Department of Chemistry College of Chemistry and Chemical Engineering and State Key Laboratory of Physical Chemistry of Solid Surfaces Xiamen University Xiamen China