Poly(triazine imide) with incorporated lithium chloride has recently attracted substantial attention due to its photocatalytic activity for water splitting. However, an apparent H/Li disorder prevents the delineation of structure-property relationships, for example, with respect to band-gap tuning. Herein, we show that through a combination of one- and two-dimensional, multinuclear solid-state NMR spectroscopy, chemical modelling, automated electron diffraction tomography, and an analysis based on X-ray pair distribution functions, it is finally possible to resolve the H/Li substructure. In each cavity, one hydrogen atom is bound to a bridging nitrogen atom, while a second one protonates a triazine ring. The two lithium ions within each cavity are positioned between two nitrogen atoms of neighbouring triazine rings. The thereby induced local dipole moments cause slight buckling of the framework and lateral displacements of the Cl ions at a coherence length below 2 nm. Nevertheless, the average structure conforms to space group P2 2 2 . In this way, we demonstrate that, in particular, the above-mentioned techniques allow for smart interplay in delineating the real structure of PTI/LiCl.

Superionic chalcopyrites have recently attracted interest in their use as potential thermoelectric materials because of extraordinary low thermal conductivities. To overcome long-term stability issues in thermoelectric generators using superionic materials at evaluated temperatures, materials need to be found that show good thermoelectric performance at moderate temperatures. Here, we present the structural and thermoelectric properties of the argyrodite Ag8SiSe6, which exhibits promising thermoelectric performance close to room temperature.

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In addition to a great swelling ability, layered silicates also allow the functionalization of their interlayer region to form various robust green materials that are used as CO 2 adsorbents, drug carriers, or catalysts. Here, the unique magadiite structure, which has resisted elucidation despite many attempts and applications the material offers, is finally described. A materialspecific strategy allowed the use of 3D electron diffraction which led to the success of deciphering the atomic structure. In order to enable an ab initio structure solution of the electron beam sensitive material, a sodium-free dehydrated form of magadiite was synthetically isolated, and, from that, it was subsequently possible to derive a structure model for the sodium form of magadiite, later successfully refined against powder X-ray diffraction data. Furthermore, a geometry optimization and simulations of spectroscopic data with DFT methods confirm the obtained crystal structure of sodium magadiite. These results finally prompted a detailed description of the layers and of the chemically active interlayer region and provide a huge impact toward the design of new and more efficient materials based on functionalized magadiite and related structures.