Nets, tiles, and metal-organic frameworks

Abstract

An account is given of the basic nets that are important in the description and design of metal-organic framework (MOF) structures. These are generally of minimal transitivity, a concept which is explained. Derived nets are defined and the advantages of using derived nets to describe the topology of MOF frameworks with multiple branch points are emphasized.

Predicting hydrogen storage in MOFs via machine learning

“…[16][17][18][19][20][21][22] By virtue of their building-block structure and the large number of potential components, the number of MOFs is potentially limitless. [21][22][23][24][25] Further modifications to MOF chemistry can be achieved by introducing functional groups, substituting different metals, and by mixing metals and/or linkers. [26][27][28] Despite these many possibilities, a relatively small fraction of MOFs have been synthesized.…”

“… 2 , 7 MOFs are crystalline materials formed by the self-assembly of inorganic metal clusters and organic linkers. 16 , 17 , 18 , 19 , 20 , 21 , 22 By virtue of their building-block structure and the large number of potential components, the number of MOFs is potentially limitless. 21 , 22 , 23 , 24 , 25 Further modifications to MOF chemistry can be achieved by introducing functional groups, substituting different metals, and by mixing metals and/or linkers.…”

PRINCEPS: A Computer-Based Approach to the Structural Description and Recognition of Trends within Structural Databases, and Its Application to the Ce-Ni-Si System

“…As can be seen in the PRINCEPS output summarized in Table 4, all four sites in CeNi 4 Si finds their best matches in the reference phase CeNi 5 , with high projection qualities (higher than 80% for all sites, 99% for Ce1). This also results in an overall decomposition weight of nearly 100% on CeNi 5 , and a very high decomposition quality of 91.64%. The combination of one predominant decomposition component and high decomposition quality is the typical result for a ternary variant of a binary or elemental reference phase.…”

“…A well-devised description of a crystal structure not only highlights its structural features, but also provides insight into its bonding, electronic structure, and physical properties. However, a successful structural description is not always easy to achieve: while for certain materials, such as oxides and metal-organic frameworks, our chemical understanding is deep enough that their structural units can be easily identified, for other materials it can be far more challenging [4,5]. Among crystalline phases, the structures of intermetallic compounds are particularly difficult to analyze: they exhibit a vast and intriguing structural diversity [6,7], but the lack of a clear bonding picture for most phases creates ambiguities as one tries to make sense of this diversity through structural descriptions [8,9].…”

Let’s Talk about MOFs—Topology and Terminology of Metal-Organic Frameworks and Why We Need Them

“…We now move to a different but useful concept, which is the transitivity of a net [21,22]. If we use nets as blueprints for MOFs then it would be good to have a measure, other than statistics from known structures, of how complex a network is.…”