Related papers: Assignment of Framework Types to the Zeolite Cryst…
In this work we provide a list of 200 crystal entries in the Inorganic Crystal Structure Database (ICSD) that have errors, incomplete information, or are given a generic name of zeolite when they may belong to a different family of…
Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-throughput exploration of the crystal energy landscape of…
Zeolites are inorganic materials known for their diversity of applications, synthesis conditions, and resulting polymorphs. Although their synthesis is controlled both by inorganic and organic synthesis conditions, computational studies of…
Recognition of structure prototypes from tremendous known inorganic crystal structures has been an important subject beneficial for material science research and new materials design. The existing databases of inorganic crystal structure…
We describe a first open-access database of experimentally investigated hybrid organic-inorganic materials with two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic…
By treating idealized zeolite frameworks as periodic mechanical trusses, we show that the number of flexible folding mechanisms in zeolite frameworks is strongly peaked at the minimum density end of their flexibility window. 25 of the 197…
The AFLOW Library of Crystallographic Prototypes has been extended to include a total of 1,100 common crystal structural prototypes (510 new ones with Part 3), comprising all of the inorganic crystal structures defined in the seven-volume…
Materials discovery via high-throughput methods relies on the availability of structural prototypes, which are generally decorated with varying combinations of elements to produce potential new materials. To facilitate the automatic…
Metal--organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields covering engineering, physics, chemistry, biology and medicine. Research so far has focused almost entirely on…
The crystal chemistry and physical properties of materials with ZrCuSiAs type structure is reviewed.
Perturbed-angular correlation, x-ray absorption, and small-angle x-ray scattering spectroscopies were suitably combined to elucidate the local structure of highly diluted and dispersed InOx species confined in porous of ZSM5 zeolite. These…
An easily available resource of common crystal structures is essential for researchers, teachers, and students. For many years this was provided by the U.S. Naval Research Laboratory's $Crystal\ Lattice\ Structures$ web page, which…
Optimizing the synthesis of zeolites and exploring novel frameworks offer pivotal opportunities and challenges in materials design. While inverse design proves highly effective for simpler crystals, its application to intricate structures…
Although the sensitivity of THz spectra to the crystal form of the sample being analysed makes it an ideal tool for differentiating polymorphic forms of crystalline materials, the lack of adequate knowledge about the THz response to various…
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, we present the Materials Cloud Three-Dimensional Structure…
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…
Amorphous metal-organic frameworks are an important emerging materials class that combine the attractive physical properties of the amorphous state with the versatility of metal-organic framework (MOF) chemistry. The structures of amorphous…
The use of inorganic crystals technology has been widely date. Since quartz crystals for watches in the nineteenth century, and common way radio in the early twentieth century, to computer chips with new semiconductor materials. Chemical…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
We developed an inverse design framework enabling automated generation of stable multi-component crystal structures by optimizing the formation energies in the latent space based on reversible crystal graphs with continuous representation.…