Fig. 3: Structural analysis of modified ZIF-derived glasses using 67Zn solid-state NMR and in situ pair distribution function analysis.
From: Continuous structure modification of metal-organic framework glasses via halide salts
a 67Zn MAS NMR spectrum of unmodified ZIF-62 and modified ZIF-62-bImCl (R = 1.0) glasses. Spinning sidebands are denoted with ‘*’. b In situ variable temperature pair distribution function (PDF), G(r), of the ZIF-62-bImCl R = 0.5 sample, starting from the mixture of ZIF crystal and H2bImCl salt at time t = 0. c, PDFs of glassy ZIF-62-bImCl samples with R = 0, 0.25, 0.5, and 1.0 (at room temperature) with assigned peaks. We note how C–C and C–N peaks stem from the internal correlations of both imidazolate and benzimidazolate linkers. d Example of the 1-4 Å region of the PDF (normalized by maximum intensity) of ZIF-62-bImB glasses where B = [Cl, Br, I]. All PDFs shown in (c, d) have been modified using a Lorch function with Qmax = 20 Å-1. e Partial PDFs of a simulated structure of ZIF-62-bImCl R = 0.5. f Atomic snapshot from first principles simulation of the structure of a Zn tetrahedron where one imidazolate linker is exchanged for a halide. Source data are provided as a Source Data file.
