Examination of Replicate Syntheses of Metal Organic Frameworks as a Window into Reproducibility in Materials Chemistry.

Replicate experiments are a useful tool in understanding the repeatability of scientific measurements. In 2019, a systematic search for replicate syntheses of a collection of 130 metal-organic frameworks (MOFs) found that 89% of these materials had no reported replicate syntheses apart from the original publications identifying the material (AgrawalM., Proc. Natl. Acad. Sci. U.S.A.2020, 117, 877-88210.1073/pnas.1918484117). A potential weakness of that search was that only 5-11 years had elapsed since the original publication of each material. Here, this analysis is extended to all publications 11-17 years after the original publication. Although this extended time period identifies more repeat syntheses, 83% of the materials still have no reported replicate syntheses. We also consider how appropriately selected Density Functional Theory (DFT) calculations can provide corroboration for the experimentally reported crystal structures. By using data from previous high-throughput DFT studies, corroborating evidence from DFT was available for 17% of the 130 structures for which no replicate syntheses are available. In total, approximately 1/3 of the 130 MOFs have data associated with replicate synthesis experiments and/or directly corroborating DFT calculations.