Curated Collection of More than 20,000 Experimentally Reported One-Dimensional Metal–Organic Frameworks

A collection
of more than 20,000 experimentally derived crystal
structures for metal–organic frameworks (MOFs) that do not
have two- or three-dimensional covalently bonded networks has been
developed from the materials available at the Cambridge Crystallographic
Data Centre. Of these 20,000 1D MOFs, more than 12,000 structures
have been verified to be solvent-free and in exact agreement with
the stoichiometry of the synthesized materials. More than 10% of the
complete data set comprise materials including two or more distinct
metals. The band gaps of more than 12,000 1D MOFs have been computed
at the density functional theory-generalized gradient approximation
level, finding more than 2000 materials that have a zero band gap.
Molecular simulations of CH4 adsorption in a small number
of 1D MOFs indicated that adsorbate-induced deformation plays a significant
role in determining adsorption isotherms in these materials. As a
result, methods that have been used previously for high-throughput
predictions of molecular adsorption in 3D MOFs are not suitable for
1D MOFs.