Merged-nets enumeration for the systematic design of multicomponent reticular structures.

Abstract

Rational design of intricate multicomponent reticular structures is often hindered by the lack of suitable blueprint nets. We established the merged-net approach, proffering optimal balance between designability and complexity, as a systematic solution for the rational assembly of multicomponent structures. In this work, by methodically mapping node-net relationships among 53 basic edge-transitive nets, we conceived a signature net map to identify merging net pairs, resulting in the enumeration of 53 merged nets. We developed a practical design algorithm and proposed more than 100 multicomponent metal-organic framework platforms. The effectiveness of this approach is commended by the successful synthesis of four classes of materials, which is based on merging three-periodic nets with the four possible net periodicities. The construction of multicomponent materials based on derived nets of merged nets highlights the potential of the merged-net approach in accelerating the discovery of intricate reticular materials.